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3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one
3,4,7,8,9,10-hexahydro-2H-pyrazino[1,2-b]indazol-1-one ID: AN-27859
CAS:561299-72-7
Supplier:AN PharmaTech Co Ltd

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SMILES:O=C1NCCn2nc3c(CCCC3)c12	44558568
FORMULA: C10H13N3O
MASS: 191.2297
EXACT MASS: 191.1058621
INTERATOMIC DISTANCES

              O   1      N   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    2.6838     0.0000 
   N   3    3.3834     1.0000     0.0000 
   N   4    1.7702     2.0693     3.0556     0.0000 
   C   5    2.2053     1.6180     1.6180     2.7661     0.0000 
   C   6    2.2582     2.6437     2.6083     3.3968     1.0417     0.0000 
   C   7    3.1626     1.6181     1.0001     3.3792     1.0000     1.7760 
   C   8    3.2808     3.3792     3.0557     4.4109     1.8002     1.0416 
   C   9    3.9665     2.6437     1.8588     4.3972     1.7761     2.0694 
   C  10    4.0145     3.3792     2.7661     4.8354     2.0694     1.8002 
   C  11    1.7702     0.9999     1.6180     1.8001     1.0000     1.8588 
   C  12    3.0693     1.0416     1.8587     1.8002     2.6083     3.5958 
   C  13    2.7152     1.8001     2.7661     1.0417     3.0556     3.9012 
   C  14    1.0000     1.7760     2.6083     1.0416     1.8587     2.3699 
   H  15    2.3062     3.2063     3.2259     3.7012     1.6388     0.6200 
   H  16    1.6437     2.5252     2.7252     2.9092     1.1173     0.6200 
   H  17    3.8360     3.9715     3.5778     5.0255     2.4125     1.6388 
   H  18    3.1351     3.7159     3.5248     4.4725     2.0981     1.1173 
   H  19    4.2617     2.5252     1.5995     4.4497     2.0633     2.5712 
   H  20    4.5688     3.2062     2.3469     5.0104     2.3901     2.5786 
   H  21    4.6021     3.7159     2.9749     5.3223     2.5712     2.4124 
   H  22    4.3562     3.9715     3.3850     5.3273     2.5786     2.0981 
   H  23    3.5714     1.6387     2.3469     2.0981     3.2259     4.2158 
   H  24    3.5608     1.1173     1.5995     2.4124     2.7252     3.7580 
   H  25    2.8871     2.4124     3.3849     1.1174     3.5777     4.3565 
   H  26    3.3352     2.0980     2.9748     1.6387     3.5247     4.4268 
   H  27    1.8859     2.6892     3.6740     0.6200     3.2868     3.8119 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0693     0.0000 
   C   9    1.0416     1.8002     0.0000 
   C  10    1.8001     1.0417     1.0416     0.0000 
   C  11    1.6181     2.7662     2.6084     3.0557     0.0000 
   C  12    2.6437     4.3972     3.6489     4.4192     1.7760     0.0000 
   C  13    3.3792     4.8354     4.4192     5.0547     2.0693     1.0416 
   C  14    2.6437     3.3968     3.5958     3.9012     1.0416     2.0694 
   H  15    2.3901     1.1172     2.5786     2.0980     2.3470     4.1169 
   H  16    2.0633     1.6387     2.5712     2.4124     1.5995     3.3750 
   H  17    2.5785     0.6200     2.0980     1.1173     3.3850     4.9976 
   H  18    2.5711     0.6200     2.4124     1.6387     2.9749     4.6957 
   H  19    1.1173     2.4124     0.6200     1.6387     2.7252     3.4568 
   H  20    1.6386     2.0981     0.6199     1.1173     3.2259     4.1845 
   H  21    2.0980     1.6387     1.1173     0.6200     3.5248     4.7392 
   H  22    2.4124     1.1174     1.6387     0.6200     3.5778     5.0130 
   H  23    3.2063     5.0105     4.1846     4.9974     2.3901     0.6200 
   H  24    2.5253     4.4498     3.4569     4.3252     2.0633     0.6200 
   H  25    3.9715     5.3273     5.0130     5.6104     2.5785     1.6387 
   H  26    3.7159     5.3223     4.7392     5.4560     2.5711     1.1173 
   H  27    3.9631     4.8461     4.9675     5.3471     2.3593     2.3594 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.8002     0.0000 
   H  15    4.3208     2.6597     0.0000 
   H  16    3.5271     1.8678     0.7984     0.0000 
   H  17    5.4543     4.0060     1.5715     2.2091     0.0000 
   H  18    5.0168     3.4336     0.8294     1.5715     0.7983     0.0000 
   H  19    4.3251     3.7580     3.1219     3.0089     2.7158     3.0193 
   H  20    4.9973     4.2157     3.0273     3.1219     2.2317     2.7158 
   H  21    5.4560     4.4268     2.7158     3.0193     1.5714     2.2090 
   H  22    5.6104     4.3565     2.2317     2.7158     0.8294     1.5715 
   H  23    1.1173     2.5786     4.7343     3.9868     5.6077     5.3153 
   H  24    1.6387     2.5712     4.3236     3.6339     5.0247     4.8182 
   H  25    0.6200     2.0981     4.7269     3.9285     5.9473     5.4616 
   H  26    0.6200     2.4124     4.8769     4.0903     5.9369     5.5440 
   H  27    1.4559     1.4559     4.0429     3.2742     5.4507     4.8451 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7983     0.0000 
   H  21    1.5715     0.8295     0.0000 
   H  22    2.2091     1.5715     0.7983     0.0000 
   H  23    3.9388     4.6936     5.2889     5.5983     0.0000 
   H  24    3.1696     3.9388     4.5711     4.9373     0.7983     0.0000 
   H  25    4.9372     5.5982     6.0328     6.1511     1.5715     2.2090 
   H  26    4.5710     5.2888     5.8131     6.0328     0.8294     1.5714 
   H  27    5.0469     5.5844     5.8570     5.8117     2.5700     2.9786 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    0.7983     0.0000 
   H  27    1.2498     1.9647     0.0000 



ATOMIC CHARGES
   O   1   -0.2685322422
   N   2   -0.2572205357
   N   3   -0.1751896476
   N   4   -0.3083381274
   C   5    0.0056137543
   C   6   -0.0237456599
   C   7    0.0669358560
   C   8   -0.0485930520
   C   9   -0.0083714512
   C  10   -0.0472775895
   C  11    0.1267238466
   C  12    0.0578886043
   C  13    0.0315396122
   C  14    0.2624131605
   H  15    0.0314406783
   H  16    0.0314406783
   H  17    0.0268510909
   H  18    0.0268510909
   H  19    0.0328837683
   H  20    0.0328837683
   H  21    0.0268964832
   H  22    0.0268964832
   H  23    0.0524398441
   H  24    0.0524398441
   H  25    0.0480077563
   H  26    0.0480077563
   H  27    0.1491142294


BOND ANGLES
   3    2   11  Nar  Nar  Car    108.001
   3    2   12  Nar  Nar   C3    131.113
  11    2   12  Car  Nar   C3    120.886
   2    3    7  Nar  Nar  Car    108.001
  13    4   14   C3  Nam   C2    119.558
  13    4   27   C3  Nam   HC    120.217
  14    4   27   C2  Nam   HC    120.225
   6    5    7   C3  Car  Car    120.879
   6    5   11   C3  Car  Car    131.116
   7    5   11  Car  Car  Car    108.006
   5    6    8  Car   C3   C3    119.558
   5    6   15  Car   C3   HC    160.301
   5    6   16  Car   C3   HC     80.141
   8    6   15   C3   C3   HC     80.141
   8    6   16   C3   C3   HC    160.301
  15    6   16   HC   C3   HC     80.160
   3    7    5  Nar  Car  Car    107.992
   3    7    9  Nar  Car   C3    131.116
   5    7    9  Car  Car   C3    120.892
   6    8   10   C3   C3   C3    119.558
   6    8   17   C3   C3   HC    160.301
   6    8   18   C3   C3   HC     80.152
  10    8   17   C3   C3   HC     80.140
  10    8   18   C3   C3   HC    160.290
  17    8   18   HC   C3   HC     80.149
   7    9   10  Car   C3   C3    119.554
   7    9   19  Car   C3   HC     80.143
   7    9   20  Car   C3   HC    160.296
  10    9   19   C3   C3   HC    160.304
  10    9   20   C3   C3   HC     80.150
  19    9   20   HC   C3   HC     80.153
   8   10    9   C3   C3   C3    119.560
   8   10   21   C3   C3   HC    160.293
   8   10   22   C3   C3   HC     80.146
   9   10   21   C3   C3   HC     80.147
   9   10   22   C3   C3   HC    160.294
  21   10   22   HC   C3   HC     80.147
   2   11    5  Nar  Car  Car    108.000
   2   11   14  Nar  Car   C2    120.889
   5   11   14  Car  Car   C2    131.111
   2   12   13  Nar   C3   C3    119.554
   2   12   23  Nar   C3   HC    160.301
   2   12   24  Nar   C3   HC     80.151
  13   12   23   C3   C3   HC     80.145
  13   12   24   C3   C3   HC    160.295
  23   12   24   HC   C3   HC     80.150
   4   13   12  Nam   C3   C3    119.560
   4   13   25  Nam   C3   HC     80.146
   4   13   26  Nam   C3   HC    160.293
  12   13   25   C3   C3   HC    160.294
  12   13   26   C3   C3   HC     80.147
  25   13   26   HC   C3   HC     80.147
   1   14    4   O2   C2  Nam    120.221
   1   14   11   O2   C2  Car    120.225
   4   14   11  Nam   C2  Car    119.553


TORSION ANGLES
  11    2    3    7      0.026
  12    2    3    7    179.974
   3    2   11    5      0.026
   3    2   11   14    179.974
  12    2   11    5    179.974
  12    2   11   14      0.026
   3    2   12   13    179.974
   3    2   12   23      0.026
   3    2   12   24      0.026
  11    2   12   13      0.026
  11    2   12   23    179.974
  11    2   12   24    179.974
   2    3    7    5      0.026
   2    3    7    9    179.974
  14    4   13   12      0.026
  14    4   13   25    179.974
  14    4   13   26    179.974
  27    4   13   12    179.974
  27    4   13   25      0.026
  27    4   13   26      0.026
  13    4   14    1    179.974
  13    4   14   11      0.026
  27    4   14    1      0.026
  27    4   14   11    179.974
   7    5    6    8      0.026
   7    5    6   15    179.974
   7    5    6   16    179.974
  11    5    6    8    179.974
  11    5    6   15      0.026
  11    5    6   16      0.026
   6    5    7    3    179.974
   6    5    7    9      0.026
  11    5    7    3      0.026
  11    5    7    9    179.974
   6    5   11    2    179.974
   6    5   11   14      0.026
   7    5   11    2      0.026
   7    5   11   14    179.974
   5    6    8   10      0.026
   5    6    8   17    179.974
   5    6    8   18    179.974
  15    6    8   10    179.974
  15    6    8   17      0.026
  15    6    8   18      0.026
  16    6    8   10    179.974
  16    6    8   17      0.026
  16    6    8   18      0.026
   3    7    9   10    179.974
   3    7    9   19      0.026
   3    7    9   20      0.026
   5    7    9   10      0.026
   5    7    9   19    179.974
   5    7    9   20    179.974
   6    8   10    9      0.026
   6    8   10   21    179.974
   6    8   10   22    179.974
  17    8   10    9    179.974
  17    8   10   21      0.026
  17    8   10   22      0.026
  18    8   10    9    179.974
  18    8   10   21      0.026
  18    8   10   22      0.026
   7    9   10    8      0.026
   7    9   10   21    179.974
   7    9   10   22    179.974
  19    9   10    8    179.974
  19    9   10   21      0.026
  19    9   10   22      0.026
  20    9   10    8    179.974
  20    9   10   21      0.026
  20    9   10   22      0.026
   2   11   14    1    179.974
   2   11   14    4      0.026
   5   11   14    1      0.026
   5   11   14    4    179.974
   2   12   13    4      0.026
   2   12   13   25    179.974
   2   12   13   26    179.974
  23   12   13    4    179.974
  23   12   13   25      0.026
  23   12   13   26      0.026
  24   12   13    4    179.974
  24   12   13   25      0.026
  24   12   13   26      0.026