基本情報
- CAS
754131-59-4- 標準SMILES
C[N+]1(CCF)[C@@H]2CC[C@H]1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2- InChIKey
OATDVDIMNNZTEY-MYWYYWIJSA-N- 分子式
- C24H29FNO3+
- 平均分子量
- 398.5 g/mol
- 単同位体質量
- 398.21314695
概要
Flutropium is a carboxylic ester resulting from the formal condensation of the carboxy group of hydroxy(diphenyl)acetic acid with the hydroxy group of (3-endo,8-syn)-8-(2-fluoroethyl)-3-hydroxy-8-methyl-8-azoniabicyclo[3.2.1]octane. Its bromide salt is used as a drug for the treatment asthma and chronic obstructive pulmonary disease. It has a role as a muscarinic antagonist, an anti-asthmatic drug and an antispasmodic drug. It is a tertiary alcohol, a carboxylic ester, a quaternary ammonium ion, an organofluorine compound and an azabicycloalkane.
名称と識別子
- 優先名称
- Flutropium
- IUPAC
- [(1R,5S)-8-(2-fluoroethyl)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
名称と別名
FlutropiumFlutropium ionFlutropium cationFlutropium [WHO-DD]UNII-TA73FX29IITA73FX29II754131-59-4(8R)-8-(2-Fluoroethyl)-3alpha-hydroxy-1alphaH,5alphaH-tropanium benzilateCHEMBL2110646CHEMBL5292015SCHEMBL29388868DTXSID90872495
名称をさらに表示
CHEBI:146214Q27289861(8R)-8-(2-FLUOROETHYL)-3.ALPHA.-HYDROXY-1.ALPHA.H,5.ALPHA.H-TROPANIUM BENZILATE(3-endo,8-syn)-8-(2-fluoroethyl)-3-{[hydroxy(diphenyl)acetyl]oxy}-8-methyl-8-azoniabicyclo[3.2.1]octanerel-(1R,5S)-8-(2-Fluoroethyl)-3-{[hydroxydi(phenyl)acetyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octan-8-ium
データベース識別子
- CAS
754131-59-4- PubChem CID
- 656603
- DTXSID
DTXSID90872495- ChEMBL
CHEMBL2110646、CHEMBL5292015- ChEBI
CHEBI:146214- UNII
- TA73FX29II
- Nikkaji
- J269.514F、J397.475H
物性
構造計算による物性
- XLogP
- 4.2
- 極性表面積
- 46.5 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
- 7
- 重原子数
- 29
- 形式電荷
- 1
- 複雑度
- 538
関連反応
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