(1R,5S,8S)-3-[(5-chloro-2,4-dimethoxyphenyl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 498567
• 分子式: C18H27ClN2O2
• 平均质量: 338.87218
• 单一同位素质量: 338.17610579
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)N(C)C)Cc1c(cc(c(c1)Cl)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1CN1C[C@@H]2CC[C@H](C1)[C@@H]2N(C)C)Cl
• InChI: InChI=1S/C18H27ClN2O2/c1-20(2)18-12-5-6-13(18)10-21(9-12)11-14-7-15(19)17(23-4)8-16(14)22-3/h7-8,12-13,18H,5-6,9-11H2,1-4H3/t12-,13+,18+
• InChIKey: JRNAJPAEUQAEIS-MCBXIFIFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[(5-chloro-2,4-dimethoxyphenyl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8S)-3-[(5-chloro-2,4-dimethoxyphenyl)methyl]-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-(5-chloro-2,4-dimethoxybenzyl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3986903
• LogD (pH = 7.4): -0.20654468
• Log P: 2.7250721
• 摩尔折射率: 94.8136 cm^3
• 极化性: 37.248566 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.1
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 5