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

• ChemBase编号: 187129
• 分子式: C19H28ClNO3
• 平均质量: 353.88352
• 单一同位素质量: 353.17577144
• SMILES: [N+]1([C@H]2CC(OC(=O)C(c3ccccc3)CO)C[C@@H]1CC2)(CC)C.[Cl-]
• Canonical SMILES: OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2(C)CC.[Cl-]
• InChI: InChI=1S/C19H28NO3.ClH/c1-3-20(2)15-9-10-16(20)12-17(11-15)23-19(22)18(13-21)14-7-5-4-6-8-14;/h4-8,15-18,21H,3,9-13H2,1-2H3;1H/q+1;/p-1/t15-,16+,17?,18?,20?
• InChIKey: UHIPRPWQJAOLBT-ICBVBSLASA-M

名称和登记号

名称

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

登记号

• PubChem SID: 164243039
• PubChem CID: 52993505

理论计算性质

• Acid pKa: 15.14574
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.2342877
• LogD (pH = 7.4): -2.2342875
• Log P: -2.2342877
• 摩尔折射率: 101.4786 cm^3
• 极化性: 35.654915 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: Cl-
• 简要说明: Diastereomers & Conform.
• 分类: Rare Derivatives of Natural Compounds