(1R,5S,8S)-3-[(3,5-dimethoxyphenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane

• ChemBase编号: 763864
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)OC)Cc1cc(cc(c1)OC)OC
• Canonical SMILES: CO[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C17H25NO3/c1-19-15-6-12(7-16(8-15)20-2)9-18-10-13-4-5-14(11-18)17(13)21-3/h6-8,13-14,17H,4-5,9-11H2,1-3H3/t13-,14+,17+
• InChIKey: OCCXWEDXHRJJLC-HALDLXJZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[(3,5-dimethoxyphenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,5S,8S)-3-[(3,5-dimethoxyphenyl)methyl]-8-methoxy-3-azabicyclo[3.2.1]octane
• 别名: (8-syn)-3-(3,5-dimethoxybenzyl)-8-methoxy-3-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6940432
• LogD (pH = 7.4): 1.0753866
• Log P: 2.0554073
• 摩尔折射率: 83.0332 cm^3
• 极化性: 32.69324 Å^3
• 极化表面积: 30.93 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: 2.07
• LOG S: -2.08
• 极化表面积: 30.93 Å^2
• 可自由旋转的化学键: 5