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1-benzhydrylazetidin-3-yl 3-amino-3-iminopropanoate acetate |
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ID: B184428 CAS:no cas Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(c2ccccc2)c2ccccc2)CC(C1)OC(=O)CC(=N)N.C(=O)(O)C FORMULA: C21H25N3O4
MASS: 383.4409
EXACT MASS: 383.1845063
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 2.2545 0.0000
C 3 1.0500 1.2822 0.0000
C 4 0.7417 2.9733 1.7917 0.0000
C 5 2.9774 0.7458 1.9646 3.7053 0.0000
C 6 0.7425 2.0082 0.7425 1.3712 2.6517 0.0000
C 7 0.7425 1.6414 0.7425 1.3712 2.3860 1.0500
C 8 3.2750 1.2864 2.2250 4.0167 0.7426 2.7981
O 9 1.7958 0.7426 0.7458 2.5375 1.2864 1.3718
N 10 4.0250 1.9713 2.9750 4.7667 1.2900 3.5379
C 11 5.4634 3.2108 4.4550 6.1840 2.4909 5.1275
O 12 2.2082 0.7370 1.4829 2.8455 1.2807 2.2092
O 13 6.0055 3.7565 5.0286 6.7090 3.0746 5.7262
C 14 1.2885 3.2750 2.2581 0.7483 4.0208 2.0154
C 15 1.2822 3.5144 2.2545 0.7375 4.2181 1.6414
N 16 2.9801 1.4879 1.9687 3.7074 1.2875 2.3866
O 17 5.7046 3.4969 4.6650 6.4409 2.7514 5.2833
C 18 4.7492 2.4948 3.7565 5.4634 1.7959 4.4471
C 19 1.9607 4.2142 2.9733 1.2822 4.9302 2.3819
C 20 1.4822 3.4819 2.2039 1.2833 4.1246 1.4763
C 21 1.4859 2.9761 2.2063 1.2875 3.7074 2.2113
C 22 1.9648 4.0167 2.9761 1.2885 4.7625 2.6535
C 23 2.2233 4.1584 2.8952 1.9604 4.7679 2.1544
C 24 2.5656 4.4278 3.5128 1.9606 5.1666 3.2890
C 25 2.2192 3.5113 2.8890 1.9588 4.2140 2.9422
C 26 2.5644 4.7862 3.5144 1.9560 5.4780 2.8504
C 27 2.6789 4.2178 3.4877 2.2321 4.9327 3.4212
C 28 2.6728 4.7645 3.4843 2.2233 5.4081 2.7605
C 7 C 8 O 9 N 10 C 11 O 12
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C 7 0.0000
C 8 2.8012 0.0000
O 9 1.3782 1.4792 0.0000
N 10 3.5404 0.7500 2.2292 0.0000
C 11 4.8378 2.4421 3.7557 1.8728 0.0000
O 12 1.4814 1.9579 1.2875 2.5707 3.4888 0.0000
O 13 5.3445 3.1247 4.3592 2.5983 0.7375 3.9274
C 14 1.6423 4.4366 2.9819 5.1795 6.4409 2.9797
C 15 2.0082 4.4324 2.9756 5.1759 6.7090 3.4866
N 16 2.6572 0.7391 1.2843 1.2879 3.1243 2.2249
O 17 5.1372 2.4936 3.9315 1.7904 0.7483 3.8979
C 18 4.1097 1.8784 3.0783 1.4781 0.7417 2.7475
C 19 2.6480 5.1676 3.7038 5.9128 7.4198 4.1264
C 20 2.2078 4.2142 2.8398 4.9343 6.5892 3.6092
C 21 1.4785 4.2205 2.8492 4.9397 6.0298 2.5417
C 22 2.3825 5.1713 3.7089 5.9159 7.1784 3.7080
C 23 2.9468 4.7879 3.4831 5.4834 7.2007 4.3301
C 24 2.8469 5.6435 4.2178 6.3756 7.5047 4.0167
C 25 2.1481 4.7870 3.4853 5.4815 6.4153 2.9751
C 26 3.2867 5.6440 4.2156 6.3771 7.9662 4.7670
C 27 2.7633 5.4819 4.1326 6.1888 7.1596 3.7089
C 28 3.4151 5.4756 4.1226 6.1837 7.8673 4.8600
O 13 C 14 C 15 N 16 O 17 C 18
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O 13 0.0000
C 14 6.9065 0.0000
C 15 7.2709 1.2875 0.0000
N 16 3.8277 4.2257 4.0208 0.0000
O 17 1.2875 6.7712 6.9065 3.0746 0.0000
C 18 1.2822 5.7046 6.0055 2.6042 1.2885 0.0000
C 19 7.9662 1.4859 0.7417 4.7625 7.6351 6.7090
C 20 7.1988 1.9685 0.7447 3.7045 6.7077 5.9181
C 21 6.4409 0.7375 1.9604 4.1324 6.4247 5.2882
C 22 7.6351 0.7417 1.4859 4.9367 7.5129 6.4409
C 23 7.8325 2.5750 1.2875 4.2181 7.2709 6.5503
C 24 7.9079 1.2771 2.2229 5.4805 7.8954 6.7630
C 25 6.7631 1.2750 2.5625 4.7677 6.8681 5.6767
C 26 8.5413 2.2233 1.2822 5.1712 8.1330 7.2709
C 27 7.5087 1.4838 2.6785 5.4163 7.6056 6.4205
C 28 8.4818 2.6797 1.4859 4.9302 7.9662 7.2007
C 19 C 20 C 21 C 22 C 23 C 24
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C 19 0.0000
C 20 1.2864 0.0000
C 21 2.2233 2.5708 0.0000
C 22 1.2875 2.2305 1.2822 0.0000
C 23 1.4859 0.7411 3.2338 2.6797 0.0000
C 24 1.9630 2.9675 1.4750 0.7370 3.4009 0.0000
C 25 2.6700 3.2287 0.7334 1.4792 3.8500 1.2801
C 26 0.7375 1.4833 2.9608 1.9604 1.2885 2.5667
C 27 2.5750 3.4062 1.2848 1.2875 3.9323 0.7426
C 28 1.2875 1.2843 3.3997 2.5750 0.7417 3.2371
C 25 C 26 C 27 C 28
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C 25 0.0000
C 26 3.3906 0.0000
C 27 0.7459 3.2343 0.0000
C 28 3.9224 0.7483 3.8625 0.0000
ATOMIC CHARGES
N 1 -0.2605971577
C 2 0.3301520499
C 3 0.2005733391
C 4 0.1031710209
C 5 0.2423605249
C 6 0.1182647808
C 7 0.1182647808
C 8 0.4650389880
O 9 -0.4489212484
N 10 0.2000353928
C 11 0.3654363151
O 12 -0.2494186007
O 13 -0.2456384956
C 14 -0.0036283020
C 15 -0.0036283020
N 16 0.2000353928
O 17 -0.2456384956
C 18 0.1258406762
C 19 -0.0026471322
C 20 -0.0026471322
C 21 -0.0026471322
C 22 -0.0026471322
C 23 -0.0002691978
C 24 -0.0002691978
C 25 -0.0002691978
C 26 -0.0002691978
C 27 -0.0000186698
C 28 -0.0000186698
BOND ANGLES
3 6 1 C3 C3 N3 90.000
27 25 21 Car Car Car 120.584
25 21 14 Car Car Car 120.192
28 26 19 Car Car Car 120.113
26 19 15 Car Car Car 120.184
1 6 3 N3 C3 C3 90.000
6 3 7 C3 C3 C3 90.000
19 26 28 Car Car Car 120.113
26 28 23 Car Car Car 119.703
21 25 27 Car Car Car 120.584
25 27 24 Car Car Car 118.629
TORSION ANGLES
5 2 9 3 179.974
12 2 9 3 0.026
9 3 7 1 179.974
6 3 7 1 0.026
14 4 1 6 179.974
14 4 1 7 0.026
15 4 1 6 0.026
15 4 1 7 179.974
8 5 2 9 0.026
8 5 2 12 179.974
3 6 1 4 179.974
3 6 1 7 0.026
3 7 1 4 179.974
3 7 1 6 0.026
10 8 5 2 179.974
16 8 5 2 0.026
2 9 3 7 0.026
2 9 3 6 179.974
21 14 4 1 0.026
21 14 4 15 179.974
22 14 4 1 179.974
22 14 4 15 0.026
19 15 4 1 179.974
19 15 4 14 0.026
20 15 4 1 0.026
20 15 4 14 179.974
26 19 15 4 179.974
26 19 15 20 0.026
23 20 15 4 179.974
23 20 15 19 0.026
25 21 14 4 179.974
25 21 14 22 0.026
24 22 14 4 179.974
24 22 14 21 0.026
28 23 20 15 0.026
27 24 22 14 0.026
27 25 21 14 0.026
28 26 19 15 0.026
25 27 24 22 0.026
26 28 23 20 0.026
1 6 3 7 0.026
1 6 3 9 179.974
19 26 28 23 0.026
21 25 27 24 0.026
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 3 is chiral: counterclockwise
C 4 is chiral: counterclockwise
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