Version2.4 2021-04-27T10:23:52Z 10.1021/jm300687e Gaussian16 RevisionB.01 RPOIRIER 13-Sep-2018 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](C(C)(C)C)[NH+](C)C[C@@H](C(=O)N)N C45420940 RHF 6-31G(d) (6D,7F) C[C@H](C(C)(C)C)[NH+](C)C[C@@H](C(=O)N)N C01[X(C10H24N3O1)] 108 C1 258 C[NH+]([C@@H](C(C)(C)C)C)C[C@@H](C(=O)N)N C[NH+]([C@@H](C(C)(C)C)C)C[C@@H](C(=O)N)N C[C@@H]([NH+](C)C[C@H](N)C(N)=O)C(C)(C)C InChIKey=VRQNCBYZTLITKA-SFYZADRCSA-O InChI=1S/C10H23N3O/c1-7(10(2,3)4)13(5)6-8(11)9(12)14/h7-8H,6,11H2,1-5H3,(H2,12,14)/p+1/t7-,8+/m1/s1 InChI=1/C10H23N3O/c1-7(10(2,3)4)13(5)6-8(11)9(12)14/h7-8H,6,11H2,1-5H3,(H2,12,14)/p+1/t7-,8+/m1/s1/fC10H24N3O/h13H,12H2/q+1 C[C@H](C(C)(C)C)[NH+](C)C[C@@H](C(=O)N)N C01[X(C10H24N3O1)] 108 C01 258 C[NH+]([C@@H](C(C)(C)C)C)C[C@@H](C(=O)N)N C[NH]([C@@H](C(C)(C)C)C)C[C@@H]([C]([NH2])=O)N C[C@@H]([NH](C)C[C@H](N)C(N)=O)C(C)(C)C InChIKey=HXVZFJWYDVICNN-SFYZADRCSA-N InChI=1S/C10H24N3O/c1-7(10(2,3)4)13(5)6-8(11)9(12)14/h7-8,13H,6,11H2,1-5H3,(H2,12,14)/t7-,8+/m1/s1 InChI=1/C10H24N3O/c1-7(10(2,3)4)13(5)6-8(11)9(12)14/h7-8,13H,6,11H2,1-5H3,(H2,12,14)/t7-,8+/m1/s1/f/h12H2 1029.3036309132 -630.6594515 1-A 3876.0700 56 202 258 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.65522 -15.83135 -15.71351 -15.70086 -11.48199 -11.43826 -11.43350 -11.42827 -11.42783 -11.38511 -11.35824 -11.34547 -11.33631 -11.33237 -1.52669 -1.47234 -1.35230 -1.34208 -1.25022 -1.17509 -1.16621 -1.10622 -1.06966 -1.05935 -1.03900 -1.00311 -0.93554 -0.90246 -0.88612 -0.86195 -0.83629 -0.82292 -0.81546 -0.78287 -0.77574 -0.76062 -0.73921 -0.73350 -0.72957 -0.72367 -0.71525 -0.70551 -0.70123 -0.68243 -0.67712 -0.67335 -0.65962 -0.64980 -0.64391 -0.63601 -0.59556 -0.59320 -0.58545 -0.58237 -0.54077 -0.53247 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.05291 0.06453 0.07966 0.09863 0.11409 0.11851 0.12363 0.12845 0.14274 0.14683 0.15268 0.15801 0.16536 0.17078 0.17765 0.17839 0.19052 0.19801 0.20191 0.21250 0.21938 0.23194 0.23501 0.24238 0.25473 0.26266 0.26458 0.27119 0.27808 0.28489 0.29536 0.31031 0.32237 0.33431 0.34484 0.35534 0.40154 0.49718 0.52644 0.53762 0.55919 0.58272 0.58923 0.60223 0.61351 0.64766 0.65039 0.66248 0.66936 0.69893 0.71470 0.72794 0.74688 0.75502 0.77000 0.79194 0.79862 0.80998 0.81531 0.83409 0.84081 0.85552 0.87063 0.87808 0.88600 0.90189 0.92592 0.94109 0.94862 0.95684 0.96858 0.97521 0.99628 1.00466 1.01736 1.02528 1.02915 1.03862 1.04367 1.04705 1.05368 1.05804 1.06061 1.07071 1.07468 1.07754 1.08231 1.09251 1.09411 1.10996 1.11434 1.12532 1.13799 1.14593 1.15330 1.16925 1.17536 1.18850 1.20370 1.21679 1.25546 1.26298 1.29052 1.29962 1.32407 1.32622 1.36132 1.41173 1.42900 1.47177 1.50125 1.55093 1.55648 1.59827 1.61194 1.64292 1.67231 1.67985 1.71972 1.75636 1.76940 1.79120 1.81138 1.84112 1.86135 1.88832 1.91348 1.91501 1.94574 1.95716 1.96810 1.99856 2.02004 2.05140 2.05868 2.06960 2.07438 2.08989 2.10351 2.11411 2.16010 2.16705 2.19349 2.21241 2.22383 2.24956 2.27703 2.28623 2.30058 2.32142 2.32571 2.34322 2.36618 2.39775 2.40579 2.42128 2.43075 2.44643 2.47436 2.48650 2.49909 2.50300 2.51392 2.52371 2.53487 2.56377 2.58489 2.58803 2.63051 2.66522 2.69671 2.72481 2.75445 2.77762 2.80817 2.83229 2.84785 2.88307 2.88747 2.92641 2.96114 2.96409 2.99673 3.03853 3.08681 3.12066 3.26728 3.36306 4.11547 4.15841 4.30621 4.48194 4.51834 4.54160 4.56846 4.59288 4.62910 4.66120 4.71179 4.80289 4.95920 5.03203 15.92887 -0.9128 4.7258 -1.5357 5.0522 |XX|YY|ZZ|XY|XZ|YZ| -50.7147 -80.6239 -79.7717 -14.9052 2.1620 -0.0168 |XX|YY|ZZ|XY|XZ|YZ| 19.6554 -10.2538 -9.4016 -14.9052 2.1620 -0.0168 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -112.5061 18.5176 7.9521 -0.0246 48.7162 -15.3254 -15.6343 1.4045 -4.0277 -0.6988 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -2888.6672 -679.6178 -449.9612 -174.4681 158.3280 -48.3725 -2.3710 -40.1885 -0.5746 -749.4679 -662.9268 -186.0812 11.4698 2.5778 -5.2640 0 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19.479363 29.168306 0 |36.858105| |12.437753|36.858105| |8.946272|17.607770|0.500000| |7.290531|12.037172|0.242490|36.858105| |6.710196|7.448745|0.175665|12.331333|36.858105| |4.898365|7.368932|0.204064|12.338839|7.759663|36.858105| |5.596344|7.346400|0.152918|12.371720|7.672000|7.520270|36.858105| |7.549155|12.292019|0.252597|7.345530|4.882273|5.668229|6.574595|53.358707| |6.679297|9.091468|0.181441|7.089081|4.790393|5.233226|7.853057|25.581930|0.500000| |4.953798|7.515935|0.203210|6.030373|4.099176|5.889648|5.495300|17.373813|0.259901|36.858105| |6.633277|7.343939|0.180867|4.818978|3.766178|3.980127|4.491283|17.263563|0.266615|7.800123|36.858105| |4.567857|4.897563|0.121526|3.816746|3.075225|3.277703|3.930930|10.370976|0.217161|6.207443|12.359087|36.858105| |3.849809|4.345374|0.112386|3.537379|2.829828|3.199587|3.642619|9.033487|0.183370|6.610956|8.724634|17.608769|0.500000| 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|17.560221|8.687309|0.173363|6.455103|6.077133|4.312007|5.862957|9.291530|0.193203|4.490321|6.238141|4.719034|0.107320|4.086697|7.861856|4.382259|6.817880|0.300411|0.302728|0.500000| |6.517085|6.867876|0.184474|8.672748|17.557883|6.936600|5.515538|6.051164|0.115458|3.826899|3.587216|2.880044|0.074039|2.506976|4.489958|2.988662|3.976458|0.141424|0.236364|0.151193|0.500000| |4.874668|5.456670|0.135672|8.854380|17.594067|7.351864|6.989255|5.503619|0.112881|3.614020|3.185363|2.711252|0.070607|2.328486|4.149274|2.782084|3.923776|0.107558|0.151917|0.128712|0.303312|0.500000| |7.201149|6.595424|0.149065|8.648534|17.602513|5.551564|7.054359|6.262740|0.130193|3.700435|3.727196|3.089418|0.077326|2.682519|4.921001|3.115439|4.520227|0.144137|0.242590|0.201594|0.300574|0.303621|0.500000| |4.317608|6.493012|0.183159|8.567305|5.529933|17.638392|6.726952|8.077083|0.151400|7.239528|4.112129|3.471450|0.097242|2.753870|4.560440|3.365704|4.741849|0.104215|0.112579|0.107765|0.140119|0.147201|0.121944|0.500000| |4.069560|5.415386|0.146048|8.820370|7.273220|17.584913|6.900892|6.022921|0.119721|4.564710|3.302871|2.839568|0.077280|2.355759|4.032388|2.872656|4.012341|0.095321|0.114359|0.103901|0.175383|0.231379|0.146973|0.305191|0.500000| |4.777817|6.806012|0.220182|8.737384|7.035135|17.549573|5.470070|6.852254|0.123425|5.235006|3.770798|3.045728|0.082666|2.538391|4.316185|3.108013|4.066331|0.114554|0.135593|0.111953|0.207533|0.179902|0.141297|0.302400|0.302977|0.500000| |6.053215|6.787589|0.137938|8.689072|6.804745|5.452976|17.534830|8.574373|0.224236|4.825840|4.647444|4.151306|0.102671|3.316160|5.926864|3.722391|6.928723|0.128942|0.147532|0.198957|0.139854|0.165600|0.204993|0.137987|0.140377|0.121989|0.500000| 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|4.769075|7.140464|0.231949|5.600750|3.999990|5.983531|4.645084|12.306815|0.181601|17.654874|6.665040|5.062946|0.148681|3.798804|5.907515|4.685417|5.893641|0.128713|0.113568|0.114306|0.108783|0.097852|0.098195|0.202231|0.126069|0.162138|0.113383|0.106729|0.141711|0.299699|0.500000| |4.151107|5.517712|0.149187|4.573844|3.366475|4.457069|4.476811|12.283498|0.215522|17.701005|7.622214|7.281601|0.252885|4.754296|6.900445|5.823912|8.126989|0.112921|0.096397|0.108578|0.087917|0.084164|0.087051|0.147951|0.102425|0.112797|0.114709|0.102217|0.148363|0.303405|0.300590|0.500000| |5.697085|6.382615|0.181444|4.286627|3.443307|3.785013|3.816775|12.259665|0.184247|7.379688|17.613024|8.655383|0.211637|6.727690|9.875594|7.612605|7.686748|0.184700|0.123877|0.139575|0.094476|0.081758|0.092647|0.109732|0.086979|0.103774|0.105979|0.087397|0.109969|0.145844|0.203066|0.205324|0.500000| 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