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tert-butyl 2,8-diazaspiro[4.5]decane-8-carboxylate
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ID: Cs00308
CAS:236406-39-6 Supplier:Clousem SMILES:C1CN(CCC21CNCC2)C(=O)OC(C)(C)C FORMULA: C13H24N2O2
MASS: 240.3419
EXACT MASS: 240.1837780
INTERATOMIC DISTANCES
C 1 C 2 N 3 C 4 C 5 C 6
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C 1 0.0000
C 2 1.5218 0.0000
N 3 2.6340 1.5197 0.0000
C 4 3.0387 2.6293 1.5164 0.0000
C 5 2.6293 3.0325 2.6232 1.5126 0.0000
C 6 1.5309 2.6235 3.0121 2.5938 1.4825 0.0000
C 7 3.0477 4.0517 4.0721 3.1045 1.5920 1.5203
N 8 3.7326 5.0454 5.3778 4.5703 3.0684 2.4441
C 9 3.0803 4.5839 5.3579 4.9894 3.6635 2.4195
C 10 1.5565 3.0722 3.9863 3.9154 2.8877 1.4083
O 11 5.2706 4.0247 2.6366 3.0426 4.5552 5.4506
C 12 6.6313 5.2693 4.0261 4.5629 6.0755 6.9372
C 13 8.0492 6.6298 5.4853 6.0831 7.5957 8.4357
C 14 6.1871 4.6981 3.8101 4.8084 6.2620 6.8207
C 15 7.3681 6.1710 4.7459 4.8106 6.2636 7.3722
C 16 4.0270 2.6361 1.5243 2.6333 4.0159 4.5364
O 17 4.5660 3.0442 2.6366 4.0216 5.2598 5.4647
C 7 N 8 C 9 C 10 O 11 C 12
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C 7 0.0000
N 8 1.5041 0.0000
C 9 2.4884 1.6069 0.0000
C 10 2.4098 2.4809 1.5301 0.0000
O 11 6.1471 7.6045 7.8642 6.5781 0.0000
C 12 7.6673 9.1226 9.3402 8.0100 1.5203 0.0000
C 13 9.1875 10.6413 10.8284 9.4695 3.0405 1.5202
C 14 7.8113 9.1747 9.1273 7.6852 2.1500 1.5203
C 15 7.8219 9.3216 9.7875 8.5954 2.1500 1.5202
C 16 5.5391 6.8865 6.8709 5.4660 1.5203 2.6332
O 17 6.6766 7.9000 7.6135 6.1133 2.6332 3.0406
C 13 C 14 C 15 C 16 O 17
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C 13 0.0000
C 14 2.1500 0.0000
C 15 2.1499 3.0405 0.0000
C 16 4.0222 2.2895 3.6397 0.0000
O 17 4.0222 1.8841 4.4229 1.5203 0.0000
ATOMIC CHARGES
C 1 0.0231046586
C 2 0.0967695999
N 3 -0.2460227304
C 4 0.0967695999
C 5 0.0231046586
C 6 0.0208051123
C 7 0.0887624022
N 8 -0.2180493488
C 9 0.0887433298
C 10 0.0203010923
O 11 -0.4417880830
C 12 0.1378299069
C 13 0.0437415187
C 14 0.0437415187
C 15 0.0437415187
C 16 0.4046423107
O 17 -0.2261970649
BOND ANGLES
16 3 4 C2 Nam C3 120.001
3 4 5 Nam C3 C3 120.001
7 6 1 C3 C3 C3 174.477
6 1 2 C3 C3 C3 118.497
1 6 7 C3 C3 C3 174.477
6 7 8 C3 C3 N3 107.829
8 9 10 N3 C3 C3 104.504
9 10 6 C3 C3 C3 110.792
4 3 16 C3 Nam C2 120.001
3 16 17 Nam C2 O2 119.999
10 9 8 C3 C3 N3 104.504
16 11 12 C2 O3 C3 119.999
11 12 13 O3 C3 C3 179.974
11 12 14 O3 C3 C3 90.000
11 12 15 O3 C3 C3 90.000
14 12 13 C3 C3 C3 90.000
15 12 13 C3 C3 C3 90.000
13 12 14 C3 C3 C3 90.000
15 12 14 C3 C3 C3 179.974
13 12 15 C3 C3 C3 90.000
14 12 15 C3 C3 C3 179.974
12 11 16 C3 O3 C2 119.999
11 16 17 O3 C2 O2 120.003
TORSION ANGLES
6 1 2 3 0.026
1 2 3 4 0.026
1 2 3 16 179.974
2 3 4 5 0.026
16 3 4 5 179.974
3 4 5 6 0.026
4 5 6 1 0.026
4 5 6 7 179.974
4 5 6 10 179.974
5 6 1 2 0.026
7 6 1 2 179.974
10 6 1 2 179.974
5 6 7 8 179.974
1 6 7 8 0.026
10 6 7 8 0.026
6 7 8 9 0.026
8 9 10 6 0.026
9 10 6 5 0.026
9 10 6 1 179.974
9 10 6 7 0.026
2 3 16 17 0.026
2 3 16 11 179.974
4 3 16 17 179.974
4 3 16 11 0.026
10 9 8 7 0.026
16 11 12 13 180.000
16 11 12 14 0.026
16 11 12 15 179.974
12 11 16 3 179.974
12 11 16 17 0.026
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