IUPAC name
(1R,2R,4S,5S,7R)-9-butyl-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-9-ium bromide
SMILES
[Br-].CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
Compound class
;
Therapeutic area
Used to treat crampy abdominal pain.
Common name
Scopolamine butylbromide
IUPAC name
(1R,2R,4S,5S,7R)-9-butyl-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-9-ium bromide
SMILES
[Br-].CCCC[N+]1(C)[C@H]2C[C@@H](C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)C1=CC=CC=C1
INCHI
InChI=1S/C21H30NO4.BrH/c1-3-4-10-22(2)17-11-15(12-18(22)20-19(17)26-20)25-21(24)16(13-23)14-8-6-5-7-9-14;/h5-9,15-20,23H,3-4,10-13H2,1-2H3;1H/q+1;/p-1/t15-,16-,17-,18+,19-,20+,22?;/m1./s1
FORMULA
C21H30BrNO4
Common name
Scopolamine butylbromide
IUPAC name
(1R,2R,4S,5S,7R)-9-butyl-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9-methyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-9-ium bromide
Molecular weight
360.467
clogP
0.301
clogS
-3.725
HBond Acceptor
4
HBond Donor
1
Total Polar Surface Area
59.06
Number of Rings
4
Rotatable Bond
8
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF00253 | 2-phenylethanol |
|
c1(ccccc1)CCO | 0.0038 |
| FDBF04400 | (dimethylBLAHyl) formate |
|
C1(CC2C3C(O3)C(C1)[N]2(C)C)OC=O | 0.0003 |
| FDBF04401 | [ethyl(methyl)BLAHyl] formate |
|
C1(CC2C3C(O3)C(C1)[N]2(C)CC)OC=O | 0.0003 |
| FDBF04402 | (dimethylBLAHyl) acetate |
|
CC(=O)OC1CC2C3C(O3)C(C1)[N]2(C)C | 0.0003 |
| FDBF04403 | [ethyl(methyl)BLAHyl] acetate |
|
CC(=O)OC1CC2C3C(O3)C(C1)[N]2(C)CC | 0.0003 |
