[2-(acetyloxy)propyl]trimethylazanium

• ChemBase编号: 4446
• 分子式: C8H18NO2+
• 平均质量: 160.23402
• 单一同位素质量: 160.13375382
• SMILES: CC(C[N+](C)(C)C)OC(=O)C
• Canonical SMILES: CC(C[N+](C)(C)C)OC(=O)C
• InChI: InChI=1S/C8H18NO2/c1-7(11-8(2)10)6-9(3,4)5/h7H,6H2,1-5H3/q+1
• InChIKey: NZWOPGCLSHLLPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(acetyloxy)propyl]trimethylazanium
• IUPAC传统名: methacholine
• 商标名: Provocholine
• 别名: Methacholine

登记号

• CAS号: 55-92-5
• PubChem SID: 160967878; 99443261
• PubChem CID: 1993

理论计算性质

JChem

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -3.8045688
• LogD (pH = 7.4): -3.8045688
• Log P: -3.8045688
• 摩尔折射率: 55.7643 cm^3
• 极化性: 17.698172 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.66
• LOG S: -3.46
• 溶解度: 6.78e-02 g/l

详细说明

DrugBank - DB06709

• Drug Groups: approved
• Description: Methacholine acts as a non-selective muscarinic receptor agonist to stimulate the parasympathetic nervous system. It is most commonly used for diagnosing bronchial hyperreactivity, using the bronchial challenge test. Through this test, the drug causes bronchoconstriction and people with pre-existing airway hyperreactivity, such as asthmatics, will react to lower doses of drug.
• Indication: It is most commonly used for diagnosing bronchial hyperreactivity, using the bronchial challenge test.
• Pharmacology: Methacholine acts as a non-selective muscarinic receptor agonist to stimulate the parasympathetic nervous system. It is highly active at all of the muscarinic receptors
• External Links: Wikipedia