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

• ChemBase编号: 505522
• 分子式: C20H22N2O
• 平均质量: 306.40148
• 单一同位素质量: 306.17321333
• SMILES: N1(C(=O)c2c(nccc2)c2ccc(cc2)CC)[C@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCc1ccc(cc1)c1ncccc1C(=O)N1C[C@@H]2C[C@H]1CC2
• InChI: InChI=1S/C20H22N2O/c1-2-14-5-8-16(9-6-14)19-18(4-3-11-21-19)20(23)22-13-15-7-10-17(22)12-15/h3-6,8-9,11,15,17H,2,7,10,12-13H2,1H3/t15-,17+/m0/s1
• InChIKey: DWFLEZOJRKSDQO-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4S)-2-[2-(4-ethylphenyl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC传统名: (1R,4S)-2-[2-(4-ethylphenyl)pyridine-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• 别名: (1R*,4S*)-2-{[2-(4-ethylphenyl)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): 3.84282
• LogD (pH = 7.4): 3.8461618
• Log P: 3.8462048
• 摩尔折射率: 91.7315 cm^3
• 极化性: 36.454796 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.76
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3