(1R,5S)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium iodide

• ChemBase编号: 189779
• 分子式: C18H26INO3
• 平均质量: 431.30841
• 单一同位素质量: 431.0957417
• SMILES: [N+]1([C@@H]2CC(OC(=O)C(c3ccccc3)CO)C[C@H]1CC2)(C)C.[I-]
• Canonical SMILES: OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)C.[I-]
• InChI: InChI=1S/C18H26NO3.HI/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1/t14-,15+,16?,17?
• InChIKey: CVWRJQHABQDGRP-ZNHDNBJUSA-M

名称和登记号

名称

• IUPAC标准名: (1R,5S)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium iodide
• IUPAC传统名: (1R,5S)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azabicyclo[3.2.1]octan-8-ium iodide

登记号

• PubChem SID: 164245689
• PubChem CID: 23624041

理论计算性质

• Acid pKa: 15.14574
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.5910957
• LogD (pH = 7.4): -2.5910954
• Log P: -2.5910957
• 摩尔折射率: 96.73 cm^3
• 极化性: 33.813774 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

产品相关信息

• 成盐信息: I-
• 分类: Derivatives & analogs of Natural Compounds