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(2S)-N-((1R,2S)-2,3-dihydro-2-hydroxy-1H-inden-1-yl)pyrrolidine-2-carboxamide
(2S)-N-((1R,2S)-2,3-dihydro-2-hydroxy-1H-inden-1-yl)pyrrolidine-2-carboxamide
ID: BP-11937
Supplier:BroadPharm

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SMILES:N([C@@H]1c2c(C[C@@H]1O)cccc2)C(=O)C1NCCC1	
FORMULA: C14H18N2O2
MASS: 246.3049
EXACT MASS: 246.1368278
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.7473     0.0000 
   C   3    0.6010     1.2260     0.0000 
   C   4    1.2977     0.6007     1.8209     0.0000 
   C   5    1.7177     0.9718     2.1406     0.6010     0.0000 
   C   6    1.0617     0.5991     1.2843     0.9706     0.9708     0.0000 
   C   7    1.6131     0.9706     1.8828     0.9723     0.6018     0.5986 
   N   8    1.3797     2.1266     1.0682     2.6631     3.0949     2.3277 
   C   9    1.1096     1.8072     0.5994     2.3918     2.7377     1.8771 
   O  10    0.9893     1.3681     0.5334     1.9576     2.1333     1.1751 
   O  11    1.2891     1.1312     1.2192     1.5711     1.5104     0.6010 
   C  12    1.6402     1.0976     2.2241     0.6010     1.0416     1.5634 
   C  13    2.2849     1.5393     2.7345     1.0398     0.6000     1.5628 
   C  14    1.9505     2.6922     1.5504     3.2443     3.6522     2.8345 
   C  15    1.6522     2.2874     1.0697     2.8862     3.1606     2.2315 
   C  16    2.0800     2.7755     1.5535     3.3632     3.6900     2.7893 
   C  17    2.2272     1.6216     2.8003     1.0398     1.2021     1.9860 
   C  18    2.4948     1.7919     3.0176     1.2000     1.0398     1.9855 

              C   7      N   8      C   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    2.9212     0.0000 
   C   9    2.4754     0.5988     0.0000 
   O  10    1.7401     1.4716     0.8910     0.0000 
   O  11    0.9872     2.2770     1.7319     0.8683     0.0000 
   C  12    1.5414     2.9083     2.7456     2.4549     2.1606     0.0000 
   C  13    1.0987     3.6644     3.3295     2.7314     2.0715     1.2021 
   C  14    3.4330     0.5966     0.9696     1.8391     2.6962     3.5042 
   C  15    2.8118     0.9703     0.6013     1.0783     1.9330     3.2898 
   C  16    3.3792     0.9689     0.9721     1.6644     2.5275     3.7100 
   C  17    1.7947     3.5083     3.3360     2.9894     2.5842     0.6000 
   C  18    1.6234     3.8460     3.5918     3.1068     2.5473     1.0398 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.2313     0.0000 
   C  15    3.7602     0.9719     0.0000 
   C  16    4.2862     0.6003     0.6022     0.0000 
   C  17    1.0416     4.1042     3.8695     4.3034     0.0000 
   C  18    0.6010     4.4334     4.0780     4.5630     0.6010     0.0000 




ATOMIC CHARGES
   N   1   -0.1988898892
   C   2    0.1477709161
   C   3    0.2575042163
   C   4   -0.0039552262
   C   5   -0.0218438926
   C   6    0.1802080725
   C   7    0.0610916959
   N   8   -0.2102303914
   C   9    0.1504179885
   O  10   -0.2718287698
   O  11   -0.2205753275
   C  12   -0.0028503102
   C  13   -0.0044417519
   C  14    0.0892633731
   C  15    0.0282293706
   C  16    0.0207578385
   C  17   -0.0002879280
   C  18   -0.0003399847


BOND ANGLES
   2    1    3   C3  Nam   C2    130.511
   1    2    4  Nam   C3  Car    148.443
   1    2    6  Nam   C3   C3    103.557
   4    2    6  Car   C3   C3    108.000
   1    3    9  Nam   C2   C3    135.148
   1    3   10  Nam   C2   O2    121.286
   9    3   10   C3   C2   O2    103.565
   2    4    5   C3  Car  Car    107.932
   2    4   12   C3  Car  Car    131.955
   5    4   12  Car  Car  Car    120.113
   4    5   13  Car  Car  Car    119.944
   4    5    7  Car  Car   C3    107.865
   7    5   13   C3  Car  Car    132.192
   2    6    7   C3   C3   C3    108.265
   2    6   11   C3   C3   O3    140.988
   7    6   11   C3   C3   O3    110.747
   5    7    6  Car   C3   C3    107.939
   9    8   14   C3   N3   C3    108.399
   3    9    8   C2   C3   N3    126.112
   8    9   15   N3   C3   C3    107.896
   3    9   15   C2   C3   C3    125.992
   4   12   17  Car  Car  Car    119.944
   5   13   18  Car  Car  Car    119.944
   8   14   16   N3   C3   C3    108.094
   9   15   16   C3   C3   C3    107.759
  14   16   15   C3   C3   C3    107.853
  12   17   18  Car  Car  Car    119.944
  13   18   17  Car  Car  Car    120.113


TORSION ANGLES
   4    2    1    3    179.974
   6    2    1    3      0.026
   9    3    1    2    179.974
  10    3    1    2      0.026
   5    4    2    1    179.974
   5    4    2    6      0.026
  12    4    2    1      0.026
  12    4    2    6    179.974
  13    5    4    2    179.974
  13    5    4   12      0.026
   7    5    4    2      0.026
   7    5    4   12    179.974
   7    6    2    1    179.974
   7    6    2    4      0.026
  11    6    2    1      0.026
  11    6    2    4    179.974
   5    7    6    2      0.026
   5    7    6   11    179.974
  14    8    9    3    179.974
  14    8    9   15      0.026
   1    3    9    8      0.026
   1    3    9   15    179.974
  10    3    9    8    179.974
  10    3    9   15      0.026
  17   12    4    2    179.974
  17   12    4    5      0.026
  18   13    5    4      0.026
  18   13    5    7    179.974
  16   14    8    9      0.026
  16   15    9    8      0.026
  16   15    9    3    179.974
  14   16   15    9      0.026
  18   17   12    4      0.026
  17   18   13    5      0.026
   4    5    7    6      0.026
  13    5    7    6    179.974
  15   16   14    8      0.026
  12   17   18   13      0.026


CHIRAL ATOMS
  12   17   18   13      0.026
  12   17   18   13      0.026
  12   17   18   13      0.026