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8-Benzyl-2,8-diaza-spiro[5.5]undeca
8-Benzyl-2,8-diaza-spiro[5.5]undeca
ID: BP-11832
Supplier:BroadPharm

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SMILES:C(=O)(N1CC2(CN(Cc3ccccc3)CCC2)CCC1)OC(C)(C)C	
FORMULA: C21H32N2O2
MASS: 344.4910
EXACT MASS: 344.2463783
INTERATOMIC DISTANCES

              C   1      N   2      N   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6010     0.0000 
   N   3    2.1640     1.7996     0.0000 
   C   4    1.5910     1.0417     1.0378     0.0000 
   O   5    0.5994     1.1096     2.7633     2.1467     0.0000 
   C   6    1.0417     0.6011     1.1985     0.6010     1.6282     0.0000 
   O   7    0.5969     0.9950     2.0000     1.7306     0.9948     1.1298 
   C   8    1.5910     1.2021     0.5975     0.6000     2.1893     0.6010 
   C   9    1.1055     1.6769     3.2073     2.6954     0.5974     2.1425 
   C  10    2.4006     2.1630     0.6000     1.5865     2.9834     1.5863 
   C  11    1.0398     0.6000     2.1630     1.2021     1.3290     1.0399 
   C  12    2.6173     2.1640     0.6010     1.1985     3.2115     1.5869 
   C  13    2.1660     2.0797     1.0378     1.8000     2.7062     1.5878 
   C  14    2.1640     1.5870     1.2000     0.5975     2.6955     1.1985 
   C  15    1.8032     1.2021     1.5865     0.6000     2.2678     1.0398 
   C  16    1.5891     1.0399     2.0776     1.0398     1.9290     1.2000 
   C  17    2.6173     2.0792     1.0398     1.0375     3.1825     1.5869 
   C  18    1.1862     1.6239     3.3454     2.6628     0.5974     2.1852 
   C  19    1.6240     2.1425     3.7721     3.1825     1.0375     2.6629 
   C  20    1.3232     1.9231     3.1782     2.8551     1.0341     2.2625 
   C  21    2.6175     2.6163     1.5865     2.4000     3.1094     2.1636 
   C  22    1.5891     1.5879     1.1985     1.5878     2.1121     1.2000 
   C  23    1.5878     1.8000     1.7996     2.0797     1.9865     1.5879 
   C  24    2.6163     2.7498     2.0776     2.7498     3.0251     2.4000 
   C  25    2.1636     2.4000     2.1630     2.6163     2.5083     2.1636 

              O   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    1.5117     0.0000 
   C   9    1.2567     2.6628     0.0000 
   C  10    2.0905     1.0378     3.3454     0.0000 
   C  11    1.5556     1.5891     1.9254     2.6151     0.0000 
   C  12    2.5376     1.0375     3.6990     1.0398     2.4006     0.0000 
   C  13    1.7394     1.2000     2.9834     0.5975     2.6163     1.5863 
   C  14    2.3281     1.0378     3.2614     1.8000     1.5870     1.0398 
   C  15    2.1036     1.2000     2.8566     2.1626     1.0417     1.5863 
   C  16    2.0338     1.5878     2.5259     2.6147     0.6011     2.1629 
   C  17    2.6738     1.1985     3.7226     1.5878     2.1640     0.6000 
   C  18    1.5730     2.7632     0.6000     3.5801     1.6769     3.7720 
   C  19    1.8526     3.2115     0.6011     3.9362     2.2639     4.2411 
   C  20    1.1845     2.6947     0.5958     3.2079     2.3040     3.7221 
   C  21    2.1155     1.8000     3.2993     1.0378     3.1757     2.0776 
   C  22    1.1387     1.0398     2.3833     1.0375     2.1636     1.7995 
   C  23    1.0101     1.5891     2.1089     1.5870     2.4000     2.4006 
   C  24    2.0486     2.1636     3.1065     1.5863     3.3409     2.6150 
   C  25    1.5717     2.0797     2.5362     1.7996     3.0000     2.7501 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    2.1626     0.0000 
   C  15    2.4000     0.5975     0.0000 
   C  16    2.7498     1.1985     0.6010     0.0000 
   C  17    2.0776     0.6010     1.1985     1.7995     0.0000 
   C  18    3.2993     3.1783     2.6954     2.2639     3.6990     0.0000 
   C  19    3.5838     3.7227     3.2655     2.8567     4.2192     0.6011 
   C  20    2.7644     3.4468     3.1243     2.8877     3.8398     1.1958 
   C  21    0.6000     2.7490     3.0000     3.3408     2.6147     3.6865 
   C  22    0.6010     2.0776     2.1636     2.4000     2.1629     2.7028 
   C  23    1.0417     2.6151     2.6163     2.7498     2.7501     2.5362 
   C  24    1.0398     3.1743     3.3408     3.6000     3.1174     3.5659 
   C  25    1.2021     3.1175     3.1757     3.3409     3.1754     3.0228 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0362     0.0000 
   C  21    3.8973     2.9853     0.0000 
   C  22    2.9834     2.1861     1.0398     0.0000 
   C  23    2.7028     1.7857     1.2021     0.6011     0.0000 
   C  24    3.6866     2.7054     0.6010     1.2000     1.0399     0.0000 
   C  25    3.1065     2.1116     1.0417     1.0399     0.6000     0.6011 

              C  25
              -----------
   C  25    0.0000 



ATOMIC CHARGES
   C   1    0.4046428331
   N   2   -0.2459790045
   N   3   -0.2689097033
   C   4    0.0332550979
   O   5   -0.4417880814
   C   6    0.0979560545
   O   7   -0.2261970625
   C   8    0.0739394348
   C   9    0.1378299069
   C  10    0.0991469398
   C  11    0.0967242089
   C  12    0.0723776321
   C  13   -0.0061415949
   C  14    0.0044224543
   C  15    0.0047522175
   C  16    0.0217193271
   C  17    0.0174362846
   C  18    0.0437415187
   C  19    0.0437415187
   C  20    0.0437415187
   C  21   -0.0029175369
   C  22   -0.0029175369
   C  23   -0.0002787537
   C  24   -0.0002787537
   C  25   -0.0000189196


BOND ANGLES
   2    1    5  Nam   C2   O3    135.148
   2    1    7  Nam   C2   O2    112.318
   5    1    7   O3   C2   O2    112.533
   1    2    6   C2  Nam   C3    120.118
   1    2   11   C2  Nam   C3    119.944
   6    2   11   C3  Nam   C3    119.939
   8    3   10   C3   N3   C3    120.140
   8    3   12   C3   N3   C3    119.917
  10    3   12   C3   N3   C3    119.944
   6    4    8   C3   C3   C3     60.056
   6    4   14   C3   C3   C3    179.804
   6    4   15   C3   C3   C3    119.944
   8    4   14   C3   C3   C3    120.140
   8    4   15   C3   C3   C3    179.974
  14    4   15   C3   C3   C3     59.860
   1    5    9   C2   O3   C3    134.947
   2    6    4  Nam   C3   C3    120.118
   3    8    4   N3   C3   C3    120.140
   5    9   18   O3   C3   C3     59.855
   5    9   19   O3   C3   C3    119.917
   5    9   20   O3   C3   C3    120.145
  18    9   19   C3   C3   C3     60.061
  18    9   20   C3   C3   C3    179.974
  19    9   20   C3   C3   C3    119.939
   3   10   13   N3   C3  Car    120.140
   2   11   16  Nam   C3   C3    119.939
   3   12   17   N3   C3   C3    119.944
  10   13   21   C3  Car  Car    120.140
  10   13   22   C3  Car  Car    119.917
  21   13   22  Car  Car  Car    119.944
   4   14   17   C3   C3   C3    119.917
   4   15   16   C3   C3   C3    119.944
  11   16   15   C3   C3   C3    120.118
  12   17   14   C3   C3   C3    119.944
  13   21   24  Car  Car  Car    119.944
  13   22   23  Car  Car  Car    120.118
  22   23   25  Car  Car  Car    119.939
  21   24   25  Car  Car  Car    120.118
  23   25   24  Car  Car  Car    119.939


TORSION ANGLES
   6    2    1    5    179.974
   6    2    1    7      0.026
  11    2    1    5      0.026
  11    2    1    7    179.974
  10    3    8    4    179.974
  12    3    8    4      0.026
   8    4    6    2    179.974
  14    4    6    2      0.026
  15    4    6    2      0.026
   9    5    1    2    179.974
   9    5    1    7      0.026
   4    6    2    1    179.974
   4    6    2   11      0.026
   3    8    4    6    179.974
   3    8    4   14      0.026
   3    8    4   15    180.000
  18    9    5    1    179.974
  19    9    5    1    179.974
  20    9    5    1      0.026
  13   10    3    8      0.026
  13   10    3   12    179.974
  16   11    2    1    179.974
  16   11    2    6      0.026
   3   12   17   14      0.026
  21   13   10    3    179.974
  22   13   10    3      0.026
  17   14    4    6    179.974
  17   14    4    8      0.026
  17   14    4   15    179.974
   4   15   16   11      0.026
  15   16   11    2      0.026
  12   17   14    4      0.026
  24   21   13   10    179.974
  24   21   13   22      0.026
  23   22   13   10    179.974
  23   22   13   21      0.026
  25   23   22   13      0.026
  25   24   21   13      0.026
  24   25   23   22      0.026
   6    4   15   16      0.026
   8    4   15   16    180.000
  14    4   15   16    179.974
   8    3   12   17      0.026
  10    3   12   17    179.974
  23   25   24   21      0.026


CHIRAL ATOMS
  23   25   24   21      0.026