Sign In Join Free

Products Information

2-Benzyl-1-oxo-2,5-diaza-spiro[3.4]octane-5-carboxylic acid tert-butyl
2-Benzyl-1-oxo-2,5-diaza-spiro[3.4]octane-5-carboxylic acid tert-butyl
ID: BP-11759
Supplier:BroadPharm

Get a quote


SMILES:C12(N(C(=O)OC(C)(C)C)CCC2)C(=O)N(C1)Cc1ccccc1	
FORMULA: C18H24N2O3
MASS: 316.3948
EXACT MASS: 316.1786926
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6001     0.0000 
   C   3    0.5981     1.1940     0.0000 
   N   4    0.8500     1.2952     0.5981     0.0000 
   C   5    1.1424     0.6000     1.6958     1.6195     0.0000 
   C   6    0.6010     0.7775     0.8458     0.6010     1.0196     0.0000 
   O   7    1.3975     1.0377     1.8267     1.5467     0.5974     0.9966 
   C   8    1.4032     1.7310     1.1892     0.6010     1.8924     0.9540 
   O   9    1.1057     1.6958     0.6000     1.1057     2.2462     1.4458 
   O  10    1.6382     1.0399     2.2247     2.2106     0.6011     1.6142 
   C  11    1.9945     1.5865     2.4221     2.1017     1.0377     1.5837 
   C  12    0.5967     0.9708     0.7775     1.2937     1.5708     1.1940 
   C  13    0.9685     0.6009     1.5268     1.7961     0.9727     1.3517 
   C  14    1.8875     2.2900     1.5218     1.0375     2.4878     1.5230 
   C  15    0.9685     0.9727     1.3513     1.7961     1.5004     1.5287 
   C  16    2.3886     2.0776     2.7210     2.2933     1.5863     1.8809 
   C  17    2.3141     1.8000     2.8170     2.5831     1.2000     2.0173 
   C  18    2.5887     2.1585     3.0152     2.6722     1.5825     2.1737 
   C  19    1.9806     2.4878     1.4734     1.1985     2.8025     1.7859 
   C  20    2.4269     2.7647     2.1102     1.5869     2.8685     1.9872 
   C  21    2.9291     3.3151     2.5392     2.0791     3.4547     2.5399 
   C  22    2.5710     3.0876     2.0404     1.7995     3.3998     2.3852 
   C  23    2.9899     3.4547     2.5105     2.1639     3.6878     2.7058 

              O   7      C   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.6226     0.0000 
   O   9    2.4221     1.6245     0.0000 
   O  10    1.0375     2.4916     2.7348     0.0000 
   C  11    0.6000     2.0731     3.0194     1.1985     0.0000 
   C  12    1.9408     1.8907     0.9431     1.9420     2.5242     0.0000 
   C  13    1.5380     2.2917     1.8857     1.0886     2.0076     0.9693 
   C  14    2.2106     0.5975     1.7835     3.0877     2.6290     2.2891 
   C  15    2.0076     2.3689     1.5268     1.6882     2.5328     0.5996 
   C  16    1.0399     2.1017     3.3187     1.7996     0.6011     2.9587 
   C  17    1.0377     2.6289     3.3979     1.0399     0.5974     2.7708 
   C  18    1.1958     2.5814     3.6134     1.5831     0.5958     3.1098 
   C  19    2.6290     1.0378     1.5218     3.3998     3.1075     2.2405 
   C  20    2.4916     1.0375     2.3829     3.4548     2.8059     2.8674 
   C  21    3.0914     1.5869     2.7042     4.0454     3.4032     3.3145 
   C  22    3.2028     1.5863     1.9870     3.9982     3.6555     2.7896 
   C  23    3.4032     1.7995     2.5392     4.2884     3.7850     3.2812 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.8244     0.0000 
   C  15    0.6000     2.8244     0.0000 
   C  16    2.5568     2.5831     3.0467     0.0000 
   C  17    2.0679     3.1999     2.6497     1.0375     0.0000 
   C  18    2.5291     3.1040     3.0816     0.5990     0.5953     0.0000 
   C  19    2.9491     0.6000     2.8244     3.1269     3.6530     3.6187 
   C  20    3.3292     0.6010     3.3828     2.6289     3.3998     3.1998 
   C  21    3.8617     1.0416     3.8617     3.2027     3.9981     3.7822 
   C  22    3.5389     1.0398     3.3828     3.6223     4.2153     4.1423 
   C  23    3.9538     1.2021     3.8617     3.6555     4.3692     4.2148 

              C  19      C  20      C  21      C  22      C  23
              -------------------------------------------------------
   C  19    0.0000 
   C  20    1.0398     0.0000 
   C  21    1.2021     0.6010     0.0000 
   C  22    0.6010     1.2000     1.0398     0.0000 
   C  23    1.0416     1.0398     0.6000     0.6010     0.0000 



ATOMIC CHARGES
   C   1    0.1501672402
   N   2   -0.2396124308
   C   3    0.2437664290
   N   4   -0.2719617159
   C   5    0.4049595216
   C   6    0.1208078653
   O   7   -0.4417821723
   C   8    0.1202440570
   O   9   -0.2730863902
   O  10   -0.2261875284
   C  11    0.1378300052
   C  12    0.0307004707
   C  13    0.0972126547
   C  14   -0.0023338015
   C  15    0.0238318542
   C  16    0.0437415191
   C  17    0.0437415191
   C  18    0.0437415191
   C  19   -0.0026119884
   C  20   -0.0026119884
   C  21   -0.0002689825
   C  22   -0.0002689825
   C  23   -0.0000186745


BOND ANGLES
   2    1    3  Nam   C3   C2    170.392
   2    1    6  Nam   C3   C3     80.676
   2    1   12  Nam   C3   C3    108.412
   3    1    6   C2   C3   C3     89.715
   3    1   12   C2   C3   C3     81.196
   6    1   12   C3   C3   C3    170.912
   1    2    5   C3  Nam   C2    144.324
   1    2   13   C3  Nam   C3    107.495
   5    2   13   C2  Nam   C3    108.182
   1    3    9   C3   C2   O2    134.715
   1    3    4   C3   C2  Nam     90.569
   4    3    9  Nam   C2   O2    134.715
   6    4    8   C3  Nam   C3    105.056
   3    4    6   C2  Nam   C3     89.715
   3    4    8   C2  Nam   C3    165.228
   2    5    7  Nam   C2   O3    120.145
   2    5   10  Nam   C2   O2    119.939
   7    5   10   O3   C2   O2    119.917
   1    6    4   C3   C3  Nam     90.000
   5    7   11   C2   O3   C3    120.145
   4    8   14  Nam   C3  Car    119.917
   7   11   16   O3   C3   C3    119.939
   7   11   17   O3   C3   C3    120.145
   7   11   18   O3   C3   C3    179.974
  16   11   17   C3   C3   C3    119.917
  16   11   18   C3   C3   C3     60.061
  17   11   18   C3   C3   C3     59.855
   1   12   15   C3   C3   C3    108.111
   2   13   15  Nam   C3   C3    108.182
   8   14   19   C3  Car  Car    120.140
   8   14   20   C3  Car  Car    119.917
  19   14   20  Car  Car  Car    119.944
  12   15   13   C3   C3   C3    107.800
  14   19   22  Car  Car  Car    119.944
  14   20   21  Car  Car  Car    120.113
  20   21   23  Car  Car  Car    119.944
  19   22   23  Car  Car  Car    120.113
  21   23   22  Car  Car  Car    119.944


TORSION ANGLES
   5    2    1    3      0.026
   5    2    1    6      0.026
   5    2    1   12    179.974
  13    2    1    3    179.974
  13    2    1    6    179.974
  13    2    1   12      0.026
   9    3    1    2    179.974
   9    3    1    6    179.974
   9    3    1   12      0.026
   4    3    1    2      0.026
   4    3    1    6      0.026
   4    3    1   12    179.974
   8    4    6    1    179.974
   3    4    6    1      0.026
   7    5    2    1      0.026
   7    5    2   13    179.974
  10    5    2    1    179.974
  10    5    2   13      0.026
   4    6    1    2    179.974
   4    6    1    3      0.026
   4    6    1   12      0.026
  11    7    5    2    179.974
  11    7    5   10      0.026
  14    8    4    6    179.974
  14    8    4    3      0.026
  16   11    7    5    179.974
  17   11    7    5      0.026
  18   11    7    5    180.000
  15   12    1    2      0.026
  15   12    1    3    179.974
  15   12    1    6    179.974
  15   13    2    1      0.026
  15   13    2    5    179.974
  19   14    8    4      0.026
  20   14    8    4    179.974
  13   15   12    1      0.026
  22   19   14    8    179.974
  22   19   14   20      0.026
  21   20   14    8    179.974
  21   20   14   19      0.026
  23   21   20   14      0.026
  23   22   19   14      0.026
  22   23   21   20      0.026
   6    4    3    1      0.026
   6    4    3    9    179.974
   8    4    3    1    179.974
   8    4    3    9      0.026
  12   15   13    2      0.026
  21   23   22   19      0.026


CHIRAL ATOMS
  21   23   22   19      0.026