Version2.2 2021-02-09T11:38:53Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 09-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1c(c([nH]c1C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)C)C(=O)OC(C)C C32876203 RHF 6-31G(d) (6D,7F) Cc1c(c([nH]c1C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)C)C(=O)OC(C)C C01[X(C21H23N3O5)] 150 C1 481 N#Cc1ccccc1NC(=O)[C@H](OC(=O)c1[nH]c(c(c1C)C(=O)OC(C)C)C)C N#Cc1ccccc1NC(=O)[C@H](OC(=O)c1[nH]c(c(c1C)C(=O)OC(C)C)C)C CC(C)OC(=O)c1c(C)[nH]c(C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)c1C InChIKey=JIQPGOCLUVYYJD-CQSZACIVSA-N InChI=1S/C21H23N3O5/c1-11(2)28-20(26)17-12(3)18(23-13(17)4)21(27)29-14(5)19(25)24-16-9-7-6-8-15(16)10-22/h6-9,11,14,23H,1-5H3,(H,24,25)/t14-/m1/s1 InChI=1/C21H23N3O5/c1-11(2)28-20(26)17-12(3)18(23-13(17)4)21(27)29-14(5)19(25)24-16-9-7-6-8-15(16)10-22/h6-9,11,14,23H,1-5H3,(H,24,25)/t14-/m1/s1/f/h24H Cc1c(c([nH]c1C(=O)O[C@H](C)C(=O)Nc2ccccc2C#N)C)C(=O)OC(C)C C01[X(C21H23N3O5)] 150 C01 481 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|1.938535|1.999787|1.802711|1.877559|2.931394|0.063229|2.272463|2.712658|5.038035|5.339592|3.809408|0.117112|3.667715|4.055890|5.926205|7.518626|5.483521|3.968720|3.578298|3.959486|5.450254|7.388456|16.747128|53.358707| |3.677168|5.074020|7.253478|12.722225|10.512256|0.193440|5.213130|3.874276|5.645179|6.810161|3.015311|0.076590|2.694554|2.919270|5.793302|3.312098|2.199490|2.266433|1.995686|1.766608|1.733862|1.902228|1.804558|2.345378|36.858105| |5.790180|7.264010|13.000408|7.622144|7.220974|0.117384|5.189059|3.743620|5.931957|5.744499|2.619810|0.070318|2.398128|2.372994|4.363085|2.800741|1.838798|1.820353|1.624132|1.487281|1.496514|1.645998|1.619056|2.162351|6.037725|36.858105| |4.248349|5.154237|8.104011|6.625137|6.235016|0.106939|4.176243|3.167034|5.018008|5.084151|2.362572|0.062963|2.176979|2.197660|4.102326|2.610565|1.739990|1.745694|1.571414|1.435318|1.431544|1.559482|1.521208|2.021214|6.516655|15.907250|73.516695| |6.535383|6.550316|8.169522|5.249374|5.748891|0.096429|4.525175|3.473823|5.788876|5.210657|2.441048|0.066832|2.262629|2.182544|3.931037|2.620439|1.720330|1.683996|1.510971|1.399349|1.419159|1.559981|1.553423|2.095387|4.268574|14.380233|15.268061|73.516695| |4.548584|4.389597|5.182878|3.914055|4.418789|0.077534|3.377148|2.755702|4.679814|4.270472|2.062339|0.056668|1.937302|1.876816|3.384574|2.291037|1.526123|1.501067|1.363658|1.270623|1.285028|1.398272|1.392808|1.881921|3.500651|8.016056|12.618881|23.630819|36.858105| |3.857870|3.759935|4.356943|3.489488|4.001026|0.071492|3.017610|2.515161|4.287894|3.953556|1.932195|0.053573|1.790683|1.786307|3.224588|2.202887|1.480502|1.461534|1.336004|1.247604|1.258740|1.362178|1.353828|1.826496|3.223524|6.117160|10.544872|14.012984|12.525567|36.858105| |4.385318|3.862999|4.114142|3.210075|3.832329|0.068267|3.030280|2.577419|4.514579|3.969507|1.953736|0.054147|1.867036|1.759661|3.131594|2.170054|1.444046|1.407918|1.282863|1.205251|1.226955|1.335361|1.343435|1.830270|2.846714|5.336150|8.307393|14.364648|12.542594|7.515991|36.858105| |17.585078|8.915230|6.448271|4.583718|6.071580|0.101940|5.840667|4.798344|8.729485|6.472685|3.036082|0.087210|2.730144|2.577768|4.443627|3.110042|1.984668|1.883197|1.665840|1.556284|1.610843|1.806139|1.838544|2.515595|3.458591|5.773004|7.591168|12.518575|4.983861|4.439461|4.762038|0.500000| |17.662860|8.919426|5.457532|4.337756|6.445663|0.110289|7.068486|6.724207|14.023228|8.120599|3.797328|0.110735|3.461669|3.010154|5.024051|3.591614|2.224491|2.063748|1.799362|1.684248|1.766604|2.017066|2.084734|2.880063|3.239094|4.402053|6.144272|8.488073|3.640796|3.205557|3.623721|0.300538|0.500000| |17.585996|8.913722|6.449327|4.583755|6.072907|0.101887|5.841240|4.797171|8.683887|6.492857|3.036304|0.084660|2.878157|2.531064|4.376965|3.024273|1.924187|1.827031|1.615340|1.507901|1.559879|1.749214|1.782441|2.443038|3.458019|5.773356|7.591746|12.525227|4.986606|3.942660|5.128933|0.303747|0.300353|0.500000| |3.439575|3.658666|3.035409|3.140530|5.327133|0.112356|4.546890|6.449583|12.154654|12.625862|8.884824|0.214355|17.610159|5.522160|8.074890|6.345457|3.529689|3.048870|2.521830|2.347738|2.544013|3.097364|3.271323|4.500284|2.650625|2.492225|3.967396|4.247257|2.035377|1.860518|1.987043|0.082121|0.109184|0.089123|0.500000| |2.700617|2.891073|2.516284|2.668693|4.437003|0.097561|3.524908|4.641155|8.366320|10.101721|8.791912|0.210808|17.567292|6.849486|9.193674|8.837900|4.695190|3.797455|3.067146|2.876937|3.208963|4.097613|4.389208|5.919022|2.354232|2.116206|3.449204|3.583541|1.753263|1.635639|1.700987|0.067172|0.083273|0.069926|0.301266|0.500000| |2.948088|3.319060|2.931688|3.217999|5.521242|0.125479|4.208778|5.360500|8.622842|12.739229|8.848307|0.173638|17.578645|6.939639|10.831243|7.256174|4.079984|3.649050|2.934565|2.639702|2.787022|3.384910|3.349761|4.365169|2.828101|2.410791|3.936285|3.987007|1.926340|1.770406|1.844916|0.071748|0.088393|0.076989|0.299737|0.300172|0.500000| |2.478837|2.669617|2.366044|2.535237|4.178848|0.093241|3.232892|4.119474|7.300234|9.044286|7.770729|0.235966|6.248579|9.454607|10.875655|26.022274|9.353337|5.747922|4.293668|4.063735|4.889062|7.592687|8.221200|9.568992|2.275647|2.005299|3.298381|3.381187|1.665195|1.599978|1.592605|0.064229|0.075446|0.062395|0.138115|0.199883|0.142064|0.500000| |2.096565|2.382633|2.290095|2.622460|4.198074|0.100424|2.855282|3.155216|5.036467|7.097353|4.453496|0.109872|3.788458|6.915277|15.306508|9.575084|8.927696|17.843737|8.930191|5.627619|4.950409|5.650184|4.152580|4.627565|2.554362|1.968851|3.368741|3.196909|1.593940|1.547770|1.482265|0.055099|0.060072|0.053583|0.087270|0.104726|0.108005|0.143664|0.500000| |1.661135|1.835417|1.790175|1.997267|3.040360|0.069558|2.098996|2.256975|3.736304|4.708562|2.893221|0.075638|2.639560|3.763298|7.287774|5.668511|5.659701|8.993208|17.720820|8.925595|5.677946|4.986333|3.620390|4.052277|1.992411|1.593888|2.765972|2.623503|1.338050|1.314095|1.253516|0.044360|0.047339|0.043068|0.063900|0.075412|0.074663|0.098293|0.217120|0.500000| |1.484987|1.596527|1.535063|1.664657|2.511659|0.055871|1.793373|1.956059|3.349595|3.953414|2.492252|0.067846|2.338169|3.043516|5.398081|4.911847|4.909611|5.615618|8.882138|17.741827|8.930687|5.642192|4.162955|4.611736|1.632750|1.382605|2.384344|2.318296|1.192394|1.174498|1.132578|0.039883|0.042785|0.038666|0.057717|0.069183|0.064257|0.092145|0.123935|0.214372|0.500000| |1.571006|1.659331|1.558707|1.660752|2.533763|0.055642|1.866375|2.098297|3.695360|4.200251|2.765757|0.078094|2.621824|3.270575|5.371255|5.722490|5.612511|4.942361|5.664208|8.911343|17.736843|8.945868|7.226942|7.486139|1.587403|1.396284|2.375032|2.370545|1.214199|1.191512|1.165632|0.042089|0.046058|0.040771|0.064897|0.080666|0.069388|0.116103|0.107510|0.124313|0.214017|0.500000| |3.443504|4.539611|6.412729|8.928225|8.163355|0.151749|4.474023|3.431316|5.132595|5.987357|2.719832|0.069174|2.513174|2.614337|5.132019|3.006588|2.009767|2.067177|1.839570|1.640632|1.611016|1.756910|1.675021|2.187274|17.609718|5.989750|12.391737|7.577960|3.599689|3.215461|2.928135|0.089417|0.083979|0.093548|0.069394|0.061358|0.073976|0.057776|0.064149|0.051140|0.042356|0.041198|0.500000| |3.253787|4.363319|5.495393|8.935270|10.090838|0.218896|4.849786|3.830248|5.522593|7.151851|3.187026|0.079354|2.829454|3.194920|6.584076|3.575167|2.390066|2.508610|2.194170|1.912652|1.858199|2.037127|1.904147|2.448648|17.569815|4.539458|8.454059|6.176091|2.924918|2.735939|2.462371|0.084596|0.082413|0.084568|0.075558|0.068702|0.083820|0.067061|0.080117|0.061281|0.048941|0.046876|0.299919|0.500000| |3.445760|4.542605|6.419041|8.928162|8.156070|0.151768|4.474084|3.431439|5.142162|5.969202|2.718672|0.070524|2.412214|2.664354|5.236297|3.089248|2.077827|2.148151|1.913984|1.702581|1.666553|1.813770|1.720693|2.238229|17.610570|6.000007|12.416456|7.586745|3.603206|3.472322|2.857550|0.093628|0.084021|0.089472|0.065924|0.059457|0.069270|0.059198|0.066745|0.053306|0.043948|0.042541|0.304179|0.299915|0.500000| |3.895047|3.958306|4.862535|3.865670|4.284876|0.076050|3.162054|2.585007|4.336353|4.088780|1.977664|0.053756|1.873555|1.817241|3.308338|2.214057|1.483064|1.469277|1.338708|1.243989|1.251715|1.356562|1.344012|1.809313|3.626445|7.601842|14.168129|16.577333|17.644550|8.892500|8.876078|0.112884|0.088900|0.118827|0.054379|0.047133|0.052337|0.044458|0.043493|0.036659|0.032496|0.032825|0.107830|0.083577|0.103468|0.500000| |3.218758|3.115511|3.528744|2.948898|3.446194|0.062703|2.582636|2.205169|3.788435|3.513679|1.742209|0.048319|1.629991|1.621877|2.926987|2.016925|1.365603|1.350737|1.243467|1.165921|1.174912|1.264208|1.257286|1.698405|2.799752|4.680352|8.463539|10.090510|8.856846|17.549782|6.828596|0.100533|0.076571|0.092588|0.046980|0.041669|0.044863|0.040738|0.039590|0.034053|0.030617|0.031004|0.078673|0.067265|0.083458|0.212029|0.500000| |3.649511|3.770344|4.586022|3.786014|4.229206|0.075759|3.087852|2.542577|4.258128|4.050706|1.967178|0.054228|1.805722|1.840504|3.356457|2.260501|1.524987|1.517192|1.386875|1.288126|1.292347|1.395813|1.376706|1.846218|3.610583|6.533879|12.385811|12.575265|8.834276|17.599675|5.488662|0.114589|0.084830|0.100542|0.051595|0.045754|0.049813|0.045282|0.044877|0.038047|0.033687|0.033869|0.098978|0.083956|0.112425|0.214597|0.301263|0.500000| |4.124197|3.842594|4.206648|3.350338|3.959642|0.070751|3.069743|2.593897|4.490012|4.029106|1.978918|0.055534|1.820783|1.819181|3.252810|2.255152|1.510884|1.481409|1.352571|1.267873|1.285542|1.394873|1.393940|1.887834|3.011516|5.414424|8.714864|12.683567|8.838835|17.551088|6.846893|0.139509|0.095699|0.114043|0.052701|0.046305|0.049490|0.045761|0.043372|0.036795|0.033112|0.033859|0.081498|0.072144|0.089511|0.173867|0.300622|0.300039|0.500000| |4.511871|3.958684|4.144082|3.247029|3.913686|0.069691|3.115326|2.658077|4.662255|4.084321|2.008171|0.055306|1.946701|1.793533|3.187449|2.203222|1.460464|1.420877|1.291597|1.212946|1.236523|1.348965|1.359343|1.854223|2.856279|5.159468|7.950460|13.034382|8.839657|5.486458|17.572525|0.127729|0.104181|0.156312|0.058040|0.049080|0.053684|0.044955|0.041575|0.035013|0.031622|0.032616|0.082852|0.068938|0.077681|0.213692|0.139953|0.123299|0.140369|0.500000| |3.515406|3.175278|3.393120|2.770544|3.334212|0.060443|2.591009|2.248057|3.946573|3.525431|1.758479|0.048750|1.688819|1.601366|2.855210|1.990947|1.336055|1.306958|1.199146|1.130192|1.148211|1.242071|1.248671|1.701441|2.536590|4.293385|7.143592|10.224459|8.864241|6.820673|17.556191|0.105314|0.083803|0.110722|0.049658|0.043101|0.046471|0.040575|0.038119|0.032639|0.029623|0.030393|0.072943|0.061705|0.071398|0.211986|0.202790|0.140021|0.168372|0.300768|0.500000| |4.800202|3.950261|3.977509|3.092962|3.789198|0.067505|3.080323|2.661682|4.754787|4.043453|2.001349|0.056153|1.902051|1.789436|3.153629|2.218063|1.470688|1.423849|1.295832|1.222091|1.250528|1.364919|1.381771|1.891312|2.689658|4.833346|7.289364|12.920919|8.831916|6.840194|17.561129|0.152970|0.110872|0.153998|0.056502|0.048252|0.051623|0.045510|0.041447|0.035024|0.031860|0.033062|0.075127|0.065380|0.075076|0.173587|0.168615|0.140198|0.204104|0.300849|0.300670|0.500000| 1344.480837 -8329.591593 3228.207250 -178.602655 -3935.506161 2589.136210 -1346.369951 2.001405 4037FFFFFFFFFFFD 444157D8277D7212 43C52461B63C46CA 41490B1800000000 3BED83C940000000 42877166118C5000