基本情報
- CAS
7020-55-5- 標準SMILES
C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2- InChIKey
HOOSGZJRQIVJSZ-UHFFFAOYSA-N- 分子式
- C22H26NO3+
- 平均分子量
- 352.4 g/mol
- 単同位体質量
- 352.19126869
概要
Clidinium is the ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as an anti-arrhythmia drug, a parasympatholytic and an antispasmodic drug. It is an organic cation, a carboxylic ester and a quaternary ammonium ion. It is functionally related to a 3-quinuclidinol and a benzilic acid.
名称と識別子
- 優先名称
- Clidinium
- IUPAC
- (1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate
- 現地名
- 3-[(2-ヒドロキシ-2,2-ジフェニルアセチル)オキシ]-1-メチル-1-アザビシクロ[2.2.2]オクタン-1-イウム
- 英語名
- clidinium
- 分子式
- C22H26NO3+
- 分子量
- 352.45
名称と別名
clidinium7020-55-5N-Methyl quinuclidinyl benzilateClidinium ionClidinium cation3-hydroxy-1-methylquinuclidinium benzilate esterBO76JF850NCHEBI:3743DTXSID60453793-{[hydroxy(diphenyl)acetyl]oxy}-1-methyl-1-azoniabicyclo[2.2.2]octane3-(2-Hydroxy-2,2-diphenyl-acetoxy)-1-methyl-1-azonia-bicyclo[2.2.2]octane3-((hydroxy(diphenyl)acetyl)oxy)-1-methyl-1-azoniabicyclo(2.2.2)octane
名称をさらに表示
3-[(2-ヒドロキシ-2,2-ジフェニルアセチル)オキシ]-1-メチル-1-アザビシクロ[2.2.2]オクタン-1-イウムClidinium bromide salt13C,2H3]-Clidinium bromide salt3-Hydroxy-1-methylquinuclidinium benzilate (ester)Quinuclidinium, 3-hydroxy-1-methyl-, benzilate (ester)1-Azoniabicyclo(2.2.2)octane, 3-((hydroxydiphenylacetyl)oxy)-1-methyl-
(1-methyl-1-azoniabicyclo(2.2.2)octan-8-yl) 2-hydroxy-2,2-di(phenyl)acetate(1-methyl-1-azoniabicyclo[2.2.2]octan-8-yl) 2-hydroxy-2,2-di(phenyl)acetate3-(2-Hydroxy-2,2-diphenyl-acetoxy)-1-methyl-1-azonia-bicyclo(2.2.2)octaneRefChem:577717DTXCID4025379(1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl) 2-hydroxy-2,2-diphenylacetate[3H]clidiniumUNII-BO76JF850N
物性
構造計算による物性
- XLogP
- 3.3
- 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
- 3
- 回転可能結合数
- 5
- 重原子数
- 26
- 形式電荷
- 1
- 複雑度
- 482
実験および物理化学的性質
Human DrugsPharmaceuticals
Melting Point240-241 °C
Collision Cross Section181.98 Ų [M]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
危険有害性情報
Regulatory InformationChemical: 1-Azoniabicyclo[2.2.2]octane, 3-[(hydroxydiphenylacetyl)oxy]-1-methyl-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
化学と産業
薬理情報
PharmacodynamicsClidinium is a synthetic anticholinergic agent which has been shown in experimental and clinical studies to have a pronounced antispasmodic and antisecretory effect on the gastrointestinal tract.
Mechanism of ActionInhibits muscarinic actions of acetylcholine at postganglionic parasympathetic neuroeffector sites primarily by inhibiting the M1 muscarinic receptors.
FDA Pharmacological Classification
BO76JF850N
CLIDINIUM
Established Pharmacologic Class [EPC] - Anticholinergic
Physiologic Effects [PE] - Decreased Parasympathetic Acetylcholine Activity
Physiologic Effects [PE] - GI Motility Alteration
Physiologic Effects [PE] - Digestive/GI System Activity Alteration
MeSH Pharmacological ClassificationAgents that inhibit the actions of the parasympathetic nervous system. The major group of drugs used therapeutically for this purpose is the MUSCARINIC ANTAGONISTS.
用途と製造
Use ClassificationPharmaceuticals
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北京华美互利生物化工010-56205725 · [email protected]
補足説明
定義ChEBI: The ester resulting from formal condensation of benzilic acid and 3-hydroxy-1-methyl-1-azoniabicyclo[2.2.2]octane. It is used, generally as the bromide, for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spa ms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome.
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