(3R)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium iodide

• ChemBase编号: 155073
• 分子式: C22H26INO3
• 平均质量: 479.35121
• 单一同位素质量: 479.0957417
• SMILES: C[N+]12CCC(CC1)[C@H](C2)OC(=O)C(c1ccccc1)(c1ccccc1)O.[I-]
• Canonical SMILES: O=C(C(c1ccccc1)(c1ccccc1)O)O[C@H]1C[N+]2(C)CCC1CC2.[I-]
• InChI: InChI=1S/C22H26NO3.HI/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19;/h2-11,17,20,25H,12-16H2,1H3;1H/q+1;/p-1/t17?,20-,23?;/m0./s1
• InChIKey: YCVUWYMRBRAYRO-TULJGGFASA-M

名称和登记号

名称

• IUPAC标准名: (3R)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium iodide
• IUPAC传统名: (3R)-3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl-1-azabicyclo[2.2.2]octan-1-ium iodide
• 别名: R(-)-QNB methiodide; R(-)-Quinuclidinyl-α-hydroxydiphenylacetate methiodide; R(-)-Quinuclidinyl benzilate methiodide

登记号

• MDL号: MFCD00153867
• PubChem SID: 162249211; 24899200
• PubChem CID: 16219918

理论计算性质

• Acid pKa: 11.047503
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0832231
• LogD (pH = 7.4): -1.0813938
• Log P: -1.0832465
• 摩尔折射率: 112.1351 cm^3
• 极化性: 39.71553 Å^3
• 极化表面积: 46.53 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: ethanol: soluble
• 外观: white crystalline

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• Empirical Formula (Hill Notation): C22H26INO3

详细说明

Sigma Aldrich - Q108

Biochem/physiol Actions
Nonselective muscarinic acetylcholine receptor antagonist.