基本情報
- CAS
107080-63-7- 標準SMILES
CCCCOc1ccc(C[N+]2(C)[C@@H]3CC[C@H]2CC(OC(=O)[C@H](CO)c2ccccc2)C3)cc1- InChIKey
ALVDDLOWVXJXCD-OTSXCXJCSA-N- 分子式
- C28H38NO4+
- 平均分子量
- 452.6 g/mol
- 単同位体質量
- 452.28008369
概要
Butropium is a carboxylic ester resulting from the formal condensation of the carboxy group of (2S)-3-hydroxy-2-phenylpropanoic acid with the hydroxy group of (3-endo)-8-(4-butoxybenzyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as an antispasmodic drug. It has a role as a muscarinic antagonist and an antispasmodic drug. It is a carboxylic ester, a quaternary ammonium ion, an aromatic ether and a bridged compound.
名称と識別子
- 優先名称
- Butropium
- IUPAC
- [(1S,5R)-8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
- 英語名
- butropium
- 分子式
- C28H38NO4
- 分子量
- 452.61
名称と別名
Butropium107080-63-7UNII-7WSK03KXXW7WSK03KXXWButropium ionButropium cation(3-endo)-8-(4-Butoxybenzyl)-3-(((2S)-3-hydroxy-2-phenylpropanoyl)oxy)-8-methyl-8-azoniabicyclo[3.2.1]octane(3-endo)-8-(4-butoxybenzyl)-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azoniabicyclo[3.2.1]octane8-AZONIABICYCLO(3.2.1)OCTANE, 8-((4-BUTOXYPHENYL)METHYL)-3-(3-HYDROXY-1-OXO-2-PHENYLPROPOXY)-8-METHYL-, (3(S)-ENDO)-8-Azoniabicyclo[3.2.1]octane, 8-[(4-butoxyphenyl)methyl]-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-, [3(S)-endo]-BUTROPIUM [WHO-DD]DTXSID40860428
名称をさらに表示
CHEBI:145697Q272689518-(P-BUTOXYBENZYL)-3.ALPHA.-HYDROXY-1.ALPHA.H,5.ALPHA.H-TROPANIUM (-)-TROPATE(1R,3r,5S)-8-[(4-Butoxyphenyl)methyl]-3-{[(2S)-3-hydroxy-2-phenylpropanoyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octan-8-ium[(1S,5R)-8-[(4-butoxyphenyl)methyl]-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
データベース識別子
物性
構造計算による物性
- XLogP
- 5
- 極性表面積
- 55.8 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 11
- 重原子数
- 33
- 形式電荷
- 1
- 複雑度
- 597
物理化学的性質
- 酸解離定数(Pka)
- 14.099 · 14.099±0.10(predicted)
化学と産業
薬理情報
Mechanism of ActionButropium is an anticholinergic and antispasmodic drug. While its exact mechanism of action of butropium has not been fully elucidated, it is likely from the antagonism at muscarinic receptors.
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