1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate

• ChemBase编号: 103953
• 分子式: C21H23NO3
• 平均质量: 337.41222
• 单一同位素质量: 337.1677936
• SMILES: OC(C(=O)OC1CN2CCC1CC2)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)OC1CN2CCC1CC2
• InChI: InChI=1S/C21H23NO3/c23-20(25-19-15-22-13-11-16(19)12-14-22)21(24,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19,24H,11-15H2
• InChIKey: HGMITUYOCPPQLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2,2-diphenylacetate
• IUPAC传统名: 3-quinuclidinyl benzilate
• 别名: 3-Quinuclidinyl benzilate; (±)-QNB; (±)-Quinuclidinyl-(RS)-α-hydroxydiphenylacetate; R,S-(±)-QUINUCLIDINYL BENZILATE; R-QUINUCLIDINYL BENZILATE; (±)-QNB; (±)-Quinuclidinyl α-hydroxydiphenylacetate; (±)-Quinuclidinyl benzilate

登记号

• CAS号: 6581-06-2
• MDL号: MFCD00055094
• PubChem SID: 162091572
• PubChem CID: 23056
• CHEMBL: 12980
• Chemspider ID: 21577
• 医学主题词(MeSH): Quinuclidinyl+benzilate
• 维基百科标题: 3-Quinuclidinyl_benzilate

理论计算性质

• Acid pKa: 11.05131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.014377969
• LogD (pH = 7.4): 1.7015147
• Log P: 3.07909
• 摩尔折射率: 96.2215 cm^3
• 极化性: 37.937756 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: chloroform: soluble (but decomposes within 24 hrs); methanol: stable (for up to two weeks at -20°C.)
• 外观: white powder
• 紫外吸收波长: εmax/207.4 nm, methanol 13,500

安全信息

• RTECS编号: DD4638000
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+)
• 德国WGK号: 3
• 危险公开号: 26
• 安全公开号: 28-36/37-45
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H300
• GHS警示性声明: P264-P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• 保存温度: 2-8°C

详细说明

MP Biomedicals - 02153697

A muscarinic antagonist.

Sigma Aldrich - C002

Biochem/physiol Actions
Nonselective muscarinic acetylcholine receptor antagonist.