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1,3,8-Triaza-spiro[4.5]decane-2,4-d
1,3,8-Triaza-spiro[4.5]decane-2,4-d
ID: BP-11670
CAS:13625-39-3
Supplier:BroadPharm

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SMILES:N1C(=O)NC2(C1=O)CCNCC2	
FORMULA: C7H11N3O2
MASS: 169.1811
EXACT MASS: 169.0851266
INTERATOMIC DISTANCES

              N   1      C   2      C   3      N   4      C   5      O   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    0.6008     0.9726     0.0000 
   N   4    0.9692     0.5995     0.9708     0.0000 
   C   5    0.9724     0.9724     0.6026     0.5992     0.0000 
   O   6    1.0659     0.5967     1.5508     1.0672     1.5511     0.0000 
   O   7    1.0666     1.5501     0.5956     1.5484     1.0679     2.1061 
   N   8    2.1461     2.1461     1.6289     1.6276     1.2000     2.6881 
   C   9    1.2447     1.4746     0.6550     1.1984     0.6010     2.0710 
   C  10    1.4723     1.2440     1.1985     0.6551     0.5975     1.7135 
   C  11    1.9994     1.8378     1.6067     1.2546     1.0378     2.3121 
   C  12    1.8383     2.0011     1.2546     1.6066     1.0398     2.5882 

              O   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    1.7293     0.0000 
   C   9    0.7115     1.0398     0.0000 
   C  10    1.6399     1.0378     1.0375     0.0000 
   C  11    1.9011     0.5975     1.1985     0.6000     0.0000 
   C  12    1.1963     0.6010     0.6000     1.1985     1.0375     0.0000 




ATOMIC CHARGES
   N   1   -0.1248221852
   C   2    0.3462279928
   C   3    0.2670558815
   N   4   -0.1812889511
   C   5    0.1530687018
   O   6   -0.2487222539
   O   7   -0.2710757621
   N   8   -0.2179073544
   C   9    0.0478227448
   C  10    0.0478227448
   C  11    0.0909092205
   C  12    0.0909092205


BOND ANGLES
   2    1    3   C2  Nam   C2    108.185
   1    2    4  Nam   C2  Nam    107.803
   1    2    6  Nam   C2   O2    125.912
   4    2    6  Nam   C2   O2    126.285
   1    3    5  Nam   C2   C3    107.816
   1    3    7  Nam   C2   O2    126.118
   5    3    7   C3   C2   O2    126.066
   2    4    5   C2  Nam   C3    108.434
   3    5    9   C2   C3   C3     65.944
   3    5   10   C2   C3   C3    174.139
   3    5    4   C2   C3  Nam    107.762
   9    5   10   C3   C3   C3    119.917
   4    5    9  Nam   C3   C3    173.707
   4    5   10  Nam   C3   C3     66.377
  11    8   12   C3   N3   C3    119.917
   5    9   12   C3   C3   C3    119.944
   5   10   11   C3   C3   C3    120.140
   8   11   10   N3   C3   C3    120.140
   8   12    9   N3   C3   C3    119.944


TORSION ANGLES
   4    2    1    3      0.026
   6    2    1    3    179.974
   5    3    1    2      0.026
   7    3    1    2    179.974
   5    4    2    1      0.026
   5    4    2    6    179.974
   9    5    3    1    179.974
   9    5    3    7      0.026
  10    5    3    1      0.026
  10    5    3    7    179.974
   4    5    3    1      0.026
   4    5    3    7    179.974
  12    8   11   10      0.026
  12    9    5    3    179.974
  12    9    5   10      0.026
  12    9    5    4    179.974
  11   10    5    3    179.974
  11   10    5    9      0.026
  11   10    5    4    179.974
   8   11   10    5      0.026
   8   12    9    5      0.026
   3    5    4    2      0.026
   9    5    4    2      0.026
  10    5    4    2    179.974
   9   12    8   11      0.026