(1R,4S)-2-[2-(3,4-dimethylphenyl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane

• ChemBase编号: 351882
• 分子式: C20H22N2O
• 平均质量: 306.40148
• 单一同位素质量: 306.17321333
• SMILES: N1(C(=O)c2c(c3cc(c(cc3)C)C)nccc2)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1cccnc1c1ccc(c(c1)C)C)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C20H22N2O/c1-13-5-7-16(10-14(13)2)19-18(4-3-9-21-19)20(23)22-12-15-6-8-17(22)11-15/h3-5,7,9-10,15,17H,6,8,11-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: PMOSIVXZDPHIHR-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-2-[2-(3,4-dimethylphenyl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4S)-2-[2-(3,4-dimethylphenyl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1R*,4S*)-2-{[2-(3,4-dimethylphenyl)pyridin-3-yl]carbonyl}-2-azabicyclo[2.2.1]heptane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9116294
• LogD (pH = 7.4): 3.915014
• Log P: 3.9150574
• 摩尔折射率: 92.1717 cm^3
• 极化性: 36.375057 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.65
• LOG S: -3.7
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2