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tert-butyl 2,9-diazaspiro[5.5]undecane-9-carboxylate
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ID: Cs00343
CAS:1023595-19-8 Supplier:Clousem SMILES:C1CC2(CNC1)CCN(CC2)C(=O)OC(C)(C)C FORMULA: C14H26N2O2
MASS: 254.3684
EXACT MASS: 254.1994281
INTERATOMIC DISTANCES
C 1 C 2 C 3 C 4 N 5 C 6
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C 1 0.0000
C 2 1.5230 0.0000
C 3 2.6379 1.5230 0.0000
C 4 3.0460 2.6379 1.5230 0.0000
N 5 2.6379 3.0460 2.6379 1.5229 0.0000
C 6 1.5230 2.6379 3.0460 2.6379 1.5230 0.0000
C 7 3.0460 1.5229 1.5230 3.0460 4.0294 4.0295
C 8 4.5690 3.0460 2.6379 4.0295 5.2758 5.4913
N 9 5.4927 4.0314 3.0460 4.0276 5.4898 6.0920
C 10 5.2758 4.0294 2.6379 3.0460 4.5689 5.4912
C 11 4.0295 3.0460 1.5230 1.5230 3.0460 4.0295
C 12 6.9729 5.4846 4.5637 5.4875 6.9751 7.6097
O 13 8.0595 6.6382 5.4930 6.0968 7.6197 8.4826
C 14 9.5233 8.0696 6.9940 7.6346 9.1575 10.0032
O 15 7.5943 6.0713 5.4718 6.6207 8.0403 8.4597
C 16 10.7613 9.2697 8.3150 9.0679 10.5878 11.3531
C 17 8.9227 7.4133 6.5757 7.4951 8.9907 9.6204
C 18 10.6475 9.2468 8.0485 8.4804 9.9891 10.9777
C 7 C 8 N 9 C 10 C 11 C 12
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C 7 0.0000
C 8 1.5230 0.0000
N 9 2.6409 1.5281 0.0000
C 10 3.0460 2.6379 1.5179 0.0000
C 11 2.6379 3.0460 2.6350 1.5229 0.0000
C 12 4.0225 2.6303 1.5177 2.6363 4.0263 0.0000
O 13 5.2739 4.0252 2.6331 3.0508 4.5738 1.5227
C 14 6.6471 5.2808 4.0383 4.5886 6.1115 2.6505
O 15 4.5483 3.0253 2.6243 4.0157 5.2592 1.5126
C 16 7.7905 6.3319 5.2854 6.0326 7.5491 3.7884
C 17 5.9111 4.4230 3.5335 4.5587 6.0132 2.0205
C 18 7.8916 6.6097 5.2509 5.4866 6.9779 4.0045
O 13 C 14 O 15 C 16 C 17 C 18
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O 13 0.0000
C 14 1.5378 0.0000
O 15 2.6287 3.0480 0.0000
C 16 3.0115 1.5319 3.5984 0.0000
C 17 1.9732 1.5554 1.6679 1.9511 0.0000
C 18 2.6178 1.4849 4.5329 1.9863 2.9975 0.0000
ATOMIC CHARGES
C 1 0.0188521845
C 2 0.0029746375
C 3 0.0194650808
C 4 0.0887169538
N 5 -0.2180505717
C 6 0.0886964491
C 7 0.0230591808
C 8 0.0967690071
N 9 -0.2460227355
C 10 0.0967690071
C 11 0.0230591808
C 12 0.4046423107
O 13 -0.4417880830
C 14 0.1378299069
O 15 -0.2261970649
C 16 0.0437415187
C 17 0.0437415187
C 18 0.0437415187
BOND ANGLES
7 3 4 C3 C3 C3 179.974
3 4 5 C3 C3 N3 120.000
4 3 7 C3 C3 C3 179.974
3 7 8 C3 C3 C3 120.000
12 9 10 C2 Nam C3 120.557
9 10 11 Nam C3 C3 120.113
10 9 12 C3 Nam C2 120.557
9 12 13 Nam C2 O3 120.002
9 12 15 Nam C2 O2 119.999
15 12 13 O2 C2 O3 119.999
12 13 14 C2 O3 C3 120.002
13 12 15 O3 C2 O2 119.999
17 14 16 C3 C3 C3 78.389
18 14 16 C3 C3 C3 82.343
16 14 17 C3 C3 C3 78.389
18 14 17 C3 C3 C3 160.733
16 14 18 C3 C3 C3 82.343
17 14 18 C3 C3 C3 160.733
TORSION ANGLES
6 1 2 3 0.026
1 2 3 4 0.026
1 2 3 7 179.974
1 2 3 11 179.974
2 3 4 5 0.026
7 3 4 5 180.000
11 3 4 5 179.974
3 4 5 6 0.026
4 5 6 1 0.026
5 6 1 2 0.026
2 3 7 8 179.974
4 3 7 8 180.000
11 3 7 8 0.026
3 7 8 9 0.026
7 8 9 10 0.026
7 8 9 12 179.974
8 9 10 11 0.026
12 9 10 11 179.974
9 10 11 3 0.026
10 11 3 2 0.026
10 11 3 4 179.974
10 11 3 7 0.026
8 9 12 13 179.974
8 9 12 15 0.026
10 9 12 13 0.026
10 9 12 15 179.974
9 12 13 14 179.974
15 12 13 14 0.026
12 13 14 16 0.026
12 13 14 17 0.026
12 13 14 18 179.974
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