(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-N-(2-hydroxypyridin-3-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide

• ChemBase编号: 616569
• 分子式: C20H22FN3O2
• 平均质量: 355.4059832
• 单一同位素质量: 355.16960518
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C)Nc1c(nccc1)O
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)Nc1cccnc1O
• InChI: InChI=1S/C20H22FN3O2/c1-12-9-13(4-7-17(12)21)14-10-15-5-6-16(11-14)24(15)20(26)23-18-3-2-8-22-19(18)25/h2-4,7-9,14-16H,5-6,10-11H2,1H3,(H,22,25)(H,23,26)/t14-,15+,16-
• InChIKey: JTKQMIIOJZPHJL-MUJYYYPQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.430259
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8505416
• LogD (pH = 7.4): 3.8502295
• Log P: 3.8506267
• 摩尔折射率: 98.4532 cm^3
• 极化性: 36.684887 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 2.42
• LOG S: -3.86
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 2