|
(3aS,7aR)-octahydro-1H-isoindole OR cis-hexahydroisoindoline |
|
|
|
ID: B184425 CAS:21850-12-4 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1C[C@H]2[C@@H](C1)CCCC2 FORMULA: C8H15N
MASS: 125.2114
EXACT MASS: 125.1204495
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
------------------------------------------------------------------
N 1 0.0000
C 2 1.2096 0.0000
C 3 1.2083 0.7458 0.0000
C 4 0.7460 0.7485 1.2076 0.0000
C 5 0.7493 1.2143 0.7510 1.2125 0.0000
C 6 1.9500 1.2993 0.7525 1.9210 1.3698 0.0000
C 7 1.9500 0.7504 1.2956 1.3703 1.9239 1.5000
C 8 2.4710 1.2917 1.4936 2.0168 2.2343 1.2988
C 9 2.4697 1.4915 1.2917 2.2288 2.0182 0.7454
H 10 1.6088 1.4958 0.7500 1.8680 0.8811 0.7447
H 11 1.6118 0.7500 1.4958 0.8859 1.8756 1.9831
C 7 C 8 C 9 H 10 H 11
-------------------------------------------------------
C 7 0.0000
C 8 0.7411 0.0000
C 9 1.2915 0.7500 0.0000
H 10 1.9791 1.9768 1.4900 0.0000
H 11 0.7468 1.4879 1.9736 2.2458 0.0000
ATOMIC CHARGES
N 1 -0.2187079269
C 2 -0.0049593052
C 3 -0.0049593052
C 4 0.0844282576
C 5 0.0844282576
C 6 -0.0028010852
C 7 -0.0028010852
C 8 -0.0002823495
C 9 -0.0002823495
H 10 0.0329684458
H 11 0.0329684458
BOND ANGLES
11 2 4 HC C3 C3 72.489
2 4 1 C3 C3 N3 108.076
10 3 5 HC C3 C3 71.886
3 5 1 C3 C3 N3 107.289
2 3 5 C3 C3 C3 108.435
3 5 1 C3 C3 N3 107.289
8 9 6 C3 C3 C3 120.580
9 6 3 C3 C3 C3 119.161
5 3 10 C3 C3 HC 71.886
2 3 10 C3 C3 HC 179.679
4 2 11 C3 C3 HC 72.489
5 3 2 C3 C3 C3 108.435
3 2 4 C3 C3 C3 107.832
3 2 11 C3 C3 HC 179.679
10 3 2 HC C3 C3 179.679
3 2 4 C3 C3 C3 107.832
3 2 11 C3 C3 HC 179.679
6 9 8 C3 C3 C3 120.580
9 8 7 C3 C3 C3 120.021
TORSION ANGLES
7 2 4 1 179.974
11 2 4 1 179.974
3 2 4 1 0.026
6 3 5 1 179.974
10 3 5 1 179.974
2 3 5 1 0.026
2 4 1 5 0.026
3 5 1 4 0.026
9 6 3 5 179.974
9 6 3 10 179.974
9 6 3 2 0.026
8 7 2 4 179.974
8 7 2 11 179.974
8 7 2 3 0.026
9 8 7 2 0.026
8 9 6 3 0.026
5 3 2 4 0.026
5 3 2 7 179.974
5 3 2 11 179.974
6 3 2 4 179.974
6 3 2 7 0.026
6 3 2 11 0.026
10 3 2 4 179.974
10 3 2 7 0.026
10 3 2 11 0.026
6 9 8 7 0.026
CHIRAL ATOMS
C 2 is chiral: counterclockwise
C 3 is chiral: clockwise
|