|
Desmethyl loperamide HCl |
|
|
|
ID: B187326 CAS:66164-07-6 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:C(C(=O)NC)(CCN1CCC(CC1)(c1ccc(cc1)Cl)O)(c1ccccc1)c1ccccc1.Cl FORMULA: C28H32Cl2N2O2
MASS: 499.4719
EXACT MASS: 498.1840836
INTERATOMIC DISTANCES
C 1 C 2 C 3 N 4 C 5 C 6
------------------------------------------------------------------
C 1 0.0000
C 2 0.8309 0.0000
C 3 3.7598 4.4723 0.0000
N 4 2.1770 2.9479 1.6375 0.0000
C 5 0.8250 1.5298 2.9539 1.4250 0.0000
C 6 3.2875 3.9193 0.8192 1.4285 2.4625 0.0000
C 7 3.5831 4.3664 0.8192 1.4202 2.8451 1.4250
C 8 4.5726 5.2671 0.8250 2.4625 3.7598 1.4208
C 9 0.8290 1.0125 3.5733 2.1789 0.8248 2.9589
C 10 0.8233 1.3117 4.1042 2.4667 1.4280 3.7680
O 11 1.4362 0.8288 4.5732 3.2133 1.8317 3.9126
C 12 1.4250 2.2388 2.4625 0.8250 0.8264 2.1809
C 13 2.4625 3.1076 1.4166 0.8212 1.6375 0.8250
C 14 2.8487 3.6576 1.4171 0.8161 2.1739 1.6445
N 15 1.5298 0.8250 5.2671 3.7054 2.3133 4.7366
C 16 5.1310 5.8723 1.4280 2.9600 4.3445 2.1739
C 17 4.9292 5.5479 1.4280 2.9640 4.1042 1.6417
O 18 4.1125 4.7366 0.8275 2.1809 3.2875 0.8250
C 19 6.2045 6.8756 2.4708 4.1083 5.3860 2.9640
C 20 5.9280 6.6534 2.1821 3.7664 5.1310 2.8487
C 21 5.7542 6.3696 2.1794 3.7680 4.9292 2.4667
Cl 22 7.0246 7.6871 3.2958 4.9333 6.2045 3.7696
Cl 23 2.2600 3.0908 2.3034 1.0196 1.7859 2.3579
C 24 1.4171 1.4479 4.9167 3.2792 2.1703 4.5684
C 25 1.4280 1.8293 2.8379 1.6497 0.8233 2.1703
C 26 1.4293 1.0337 4.2572 2.9650 1.6440 3.5733
C 27 1.4250 2.0977 3.7557 2.1676 1.6445 3.5792
C 28 2.2373 1.4243 5.8684 4.3703 2.9479 5.2711
C 29 2.1793 1.8514 4.3352 3.2900 2.1746 3.5725
C 30 2.1746 2.7314 4.3327 2.8337 2.4636 4.2622
C 31 2.1707 2.2699 5.3766 3.7583 2.8451 5.1270
C 32 2.1748 2.3862 2.9499 2.1754 1.6394 2.1653
C 33 2.4720 2.3976 3.7583 2.9715 2.1777 2.9588
C 34 2.4708 2.8067 5.1214 3.5754 2.9677 4.9967
C 7 C 8 C 9 C 10 O 11 C 12
------------------------------------------------------------------
C 7 0.0000
C 8 1.4208 0.0000
C 9 3.5817 4.3420 0.0000
C 10 3.7680 4.9292 1.6523 0.0000
O 11 4.6145 5.3196 1.0345 2.1004 0.0000
C 12 2.1754 3.2875 1.6512 1.6417 2.6467 0.0000
C 13 1.6394 2.1716 2.1705 2.9600 3.1585 1.4243
C 14 0.8208 2.1703 2.9647 2.9660 3.9952 1.4238
N 15 5.1127 6.0700 1.8338 1.6401 1.3134 2.9479
C 16 1.6417 0.8233 4.9950 5.3890 6.0000 3.7664
C 17 2.1739 0.8233 4.5691 5.3890 5.4786 3.7696
O 18 1.6466 0.8192 3.7647 4.5808 4.6931 2.9720
C 19 2.9600 1.6458 5.9229 6.5750 6.8651 4.9333
C 20 2.4667 1.4280 5.7512 6.2077 6.7399 4.5795
C 21 2.8446 1.4238 5.3865 6.2068 6.2820 4.5808
Cl 22 3.7664 2.4708 6.7262 7.4000 7.6544 5.7583
Cl 23 1.7237 3.0787 2.6087 2.1852 3.5827 0.9641
C 24 4.5684 5.7417 2.1766 0.8125 2.2671 2.4542
C 25 2.9617 3.5754 0.8208 2.1802 1.7442 1.4333
C 26 4.3442 4.9875 0.8192 2.1835 0.3856 2.4704
C 27 3.2833 4.5684 2.1811 0.8254 2.8374 1.4130
C 28 5.7897 6.6494 2.3123 2.4563 1.4526 3.6587
C 29 4.5700 4.9864 1.4208 2.9705 1.0935 2.9693
C 30 3.7557 5.1190 2.9687 1.4251 3.5251 2.1590
C 31 4.9250 6.1953 2.9676 1.4171 3.0846 2.9519
C 32 3.2797 3.5709 1.4181 2.9644 2.0210 2.1785
C 33 4.1081 4.3414 1.6430 3.2953 1.7784 2.8583
C 34 4.5697 5.9179 3.2999 1.6476 3.6351 2.8379
C 13 C 14 N 15 C 16 C 17 O 18
------------------------------------------------------------------
C 13 0.0000
C 14 1.4167 0.0000
N 15 3.9205 4.3702 0.0000
C 16 2.8446 2.4625 6.6534 0.0000
C 17 2.4667 2.8451 6.3689 1.4250 0.0000
O 18 1.6500 2.1770 5.5561 1.6424 0.8167 0.0000
C 19 3.7680 3.7623 7.6871 1.4202 1.4285 2.1730
C 20 3.5836 3.2875 7.4439 0.8250 1.6466 2.1739
C 21 3.2917 3.5798 7.1914 1.6394 0.8250 1.6417
Cl 22 4.5808 4.5753 8.5013 2.1754 2.1809 2.9640
Cl 23 1.8406 0.9129 3.7151 3.3599 3.7253 3.0110
C 24 3.7541 3.7598 1.3135 6.1953 6.1953 5.3848
C 25 1.4213 2.4657 2.6529 4.2659 3.7598 2.9620
C 26 2.8406 3.7642 1.6550 5.6851 5.1202 4.3420
C 27 2.8373 2.4625 2.4611 4.9250 5.1270 4.3484
C 28 4.4787 5.0802 0.8212 7.2793 6.8740 6.0740
C 29 2.9590 4.1061 2.4039 5.7428 4.9857 4.2622
C 30 3.5675 2.9539 2.9070 5.3766 5.7419 4.9932
C 31 4.3379 4.1042 2.0250 6.5667 6.7195 5.9239
C 32 1.6404 2.9567 3.1728 4.3392 3.5721 2.8409
C 33 2.4688 3.7672 3.0736 5.1273 4.2622 3.5792
C 34 4.2622 3.7614 2.7397 6.1963 6.5176 5.7527
C 19 C 20 C 21 Cl 22 Cl 23 C 24
------------------------------------------------------------------
C 19 0.0000
C 20 0.8140 0.0000
C 21 0.8212 1.4167 0.0000
Cl 22 0.8250 1.4202 1.4243 0.0000
Cl 23 4.6749 4.1838 4.4795 5.4868 0.0000
C 24 7.3875 7.0155 7.0146 8.2125 2.9436 0.0000
C 25 5.1293 4.9969 4.5739 5.9259 2.3576 2.8451
C 26 6.5150 6.4120 5.9189 7.2988 3.4269 2.4735
C 27 6.1984 5.7500 5.9220 7.0187 1.5830 1.4208
C 28 8.2351 8.0502 7.6871 9.0371 4.4791 2.0988
C 29 6.4101 6.4103 5.7450 7.1580 3.9303 3.2932
C 30 6.7137 6.1953 6.5121 7.5221 2.0415 1.6466
C 31 7.8317 7.3917 7.5262 8.6537 3.2185 0.8233
C 32 4.9932 4.9920 4.3445 5.7496 3.0384 3.5776
C 33 5.6907 5.7493 4.9967 6.4175 3.7731 3.7692
C 34 7.5237 7.0163 7.2992 8.3352 2.8488 1.4333
C 25 C 26 C 27 C 28 C 29 C 30
------------------------------------------------------------------
C 25 0.0000
C 26 1.4193 0.0000
C 27 2.4678 2.8542 0.0000
C 28 3.1142 1.8378 3.2797 0.0000
C 29 1.6404 0.8197 3.5873 2.3969 0.0000
C 30 3.2869 3.5905 0.8192 3.7196 4.3539 0.0000
C 31 3.5825 3.2968 1.6417 2.7312 4.1165 1.4280
C 32 0.8161 1.6375 3.2839 3.4728 1.4213 4.1030
C 33 1.4250 1.4187 3.7713 3.1750 0.8167 4.5794
C 34 3.7728 3.7831 1.4250 3.4969 4.5901 0.8250
C 31 C 32 C 33 C 34
--------------------------------------------
C 31 0.0000
C 32 4.3454 0.0000
C 33 4.5805 0.8284 0.0000
C 34 0.8305 4.5779 4.9428 0.0000
ATOMIC CHARGES
C 1 0.1092354168
C 2 0.2481480356
C 3 0.1479677151
N 4 -0.2724563145
C 5 0.0341989142
C 6 0.0520169170
C 7 0.0520169170
C 8 0.0051752850
C 9 -0.0107397683
C 10 -0.0107397683
O 11 -0.2726776586
C 12 0.0732356733
C 13 0.0749681352
C 14 0.0749681352
N 15 -0.2030127123
C 16 -0.0010631079
C 17 -0.0010631079
O 18 -0.2210964618
C 19 0.0576537025
C 20 0.0111480268
C 21 0.0111480268
Cl 22 -0.0822447013
Cl 23 0.0000000000
C 24 -0.0035153542
C 25 -0.0035153542
C 26 -0.0035153542
C 27 -0.0035153542
C 28 0.1385163908
C 29 -0.0003008157
C 30 -0.0003008157
C 31 -0.0003008157
C 32 -0.0003008157
C 33 -0.0000195054
C 34 -0.0000195054
BOND ANGLES
6 3 7 C3 C3 C3 120.868
3 7 14 C3 C3 C3 119.566
19 20 16 Car Car Car 120.105
20 16 8 Car Car Car 120.069
34 30 27 Car Car Car 120.143
30 27 10 Car Car Car 120.113
33 32 25 Car Car Car 120.110
32 25 9 Car Car Car 120.067
27 30 34 Car Car Car 120.143
30 34 31 Car Car Car 119.205
25 32 33 Car Car Car 120.110
32 33 29 Car Car Car 119.530
7 3 6 C3 C3 C3 120.868
3 6 13 C3 C3 C3 118.990
16 20 19 Car Car Car 120.105
20 19 21 Car Car Car 120.080
TORSION ANGLES
11 2 1 5 0.026
11 2 1 9 0.026
11 2 1 10 179.974
15 2 1 5 179.974
15 2 1 9 179.974
15 2 1 10 0.026
8 3 7 14 179.974
18 3 7 14 179.974
6 3 7 14 0.026
13 4 12 5 0.026
14 4 12 5 179.974
12 5 1 2 179.974
12 5 1 9 179.974
12 5 1 10 0.026
3 6 13 4 0.026
3 7 14 4 0.026
16 8 3 7 0.026
16 8 3 18 179.974
16 8 3 6 179.974
17 8 3 7 179.974
17 8 3 18 0.026
17 8 3 6 0.026
25 9 1 2 179.974
25 9 1 5 0.026
25 9 1 10 0.026
26 9 1 2 0.026
26 9 1 5 179.974
26 9 1 10 179.974
24 10 1 2 0.026
24 10 1 5 179.974
24 10 1 9 179.974
27 10 1 2 179.974
27 10 1 5 0.026
27 10 1 9 0.026
4 12 5 1 179.974
6 13 4 12 179.974
6 13 4 14 0.026
7 14 4 12 179.974
7 14 4 13 0.026
28 15 2 1 179.974
28 15 2 11 0.026
20 16 8 3 179.974
20 16 8 17 0.026
21 17 8 3 179.974
21 17 8 16 0.026
22 19 21 17 179.974
20 19 21 17 0.026
19 20 16 8 0.026
19 21 17 8 0.026
31 24 10 1 179.974
31 24 10 27 0.026
32 25 9 1 179.974
32 25 9 26 0.026
29 26 9 1 179.974
29 26 9 25 0.026
30 27 10 1 179.974
30 27 10 24 0.026
33 29 26 9 0.026
34 30 27 10 0.026
34 31 24 10 0.026
33 32 25 9 0.026
32 33 29 26 0.026
30 34 31 24 0.026
27 30 34 31 0.026
25 32 33 29 0.026
7 3 6 13 0.026
8 3 6 13 179.974
18 3 6 13 179.974
16 20 19 21 0.026
16 20 19 22 179.974
CHIRAL ATOMS
C 1 is chiral: counterclockwise
C 3 is chiral: counterclockwise
N 4 is chiral: counterclockwise
|