(1R,3S,5S)-3-(4-methoxyphenyl)-8-[(6-methylpyridin-2-yl)methyl]-8-azabicyclo[3.2.1]octane

• ChemBase编号: 562683
• 分子式: C21H26N2O
• 平均质量: 322.44394
• 单一同位素质量: 322.20451346
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC)Cc1nc(ccc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cccc(n1)C
• InChI: InChI=1S/C21H26N2O/c1-15-4-3-5-18(22-15)14-23-19-8-9-20(23)13-17(12-19)16-6-10-21(24-2)11-7-16/h3-7,10-11,17,19-20H,8-9,12-14H2,1-2H3/t17-,19+,20-
• InChIKey: FOQHQQLHZJQAKG-FNLKRUPLSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-[(6-methylpyridin-2-yl)methyl]-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-[(6-methylpyridin-2-yl)methyl]-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-methoxyphenyl)-8-[(6-methyl-2-pyridinyl)methyl]-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.57585585
• LogD (pH = 7.4): 2.300659
• Log P: 3.5486617
• 摩尔折射率: 96.6433 cm^3
• 极化性: 38.055218 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -1.93
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 4