(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-(pyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 817093
• 分子式: C20H21FN2O
• 平均质量: 324.3919432
• 单一同位素质量: 324.16379152
• SMILES: N1(C(=O)c2ncccc2)[C@@H]2C[C@H](C[C@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)c1ccccn1
• InChI: InChI=1S/C20H21FN2O/c1-13-10-14(5-8-18(13)21)15-11-16-6-7-17(12-15)23(16)20(24)19-4-2-3-9-22-19/h2-5,8-10,15-17H,6-7,11-12H2,1H3/t15-,16+,17-
• InChIKey: VEWXPGRGETVIPD-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-(pyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-(pyridine-2-carbonyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-8-(2-pyridinylcarbonyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.892045
• LogD (pH = 7.4): 3.89206
• Log P: 3.8920603
• 摩尔折射率: 91.3255 cm^3
• 极化性: 34.71314 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: 3.03
• LOG S: -4.15
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2