IUPAC name
(1S,5S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-9-ium bromide
SMILES
[Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1
Compound class
Parasympatholytics; Cholinergic Antagonists; Antispasmodics;
Therapeutic area
Used as adjunctive therapy for the treatment of peptic ulcer. Also used to treat nausea and vomiting due to motion sickness.
Common name
Methylscopolamine bromide
IUPAC name
(1S,5S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-9-ium bromide
SMILES
[Br-].[H][C@]12C[C@@H](C[C@@]([H])(C3OC13)[N+]2(C)C)OC(=O)[C@H](CO)C1=CC=CC=C1
INCHI
InChI=1S/C18H24NO4.BrH/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11;/h3-7,12-17,20H,8-10H2,1-2H3;1H/q+1;/p-1/t12?,13-,14+,15+,16?,17?;/m1./s1
FORMULA
C18H24BrNO4
Common name
Methylscopolamine bromide
IUPAC name
(1S,5S)-7-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-9,9-dimethyl-3-oxa-9-azatricyclo[3.3.1.0²,⁴]nonan-9-ium bromide
Molecular weight
318.387
clogP
-0.877
clogS
-2.538
HBond Acceptor
4
HBond Donor
1
Total Polar Surface Area
59.06
Number of Rings
4
Rotatable Bond
5
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00005 | benzene |
|
c1ccccc1 | 0.2824 |
| FDBF00023 | toluene |
|
c1(ccccc1)C | 0.1268 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00253 | 2-phenylethanol |
|
c1(ccccc1)CCO | 0.0038 |
| FDBF01004 | (dimethylBLAHyl) acetate |
|
CC(=O)OC1CC2C3C(O3)C([N]2(C)C)C1 | 0.0003 |
| FDBF01005 | (dimethylBLAHyl) formate |
|
C12C(O1)C3[N](C2CC(C3)OC=O)(C)C | 0.0003 |
