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

• ChemBase编号: 654768
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C)c1c(nccc1)O
• Canonical SMILES: O=C(c1cccnc1O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H21FN2O2/c1-12-9-13(4-7-18(12)21)14-10-15-5-6-16(11-14)23(15)20(25)17-3-2-8-22-19(17)24/h2-4,7-9,14-16H,5-6,10-11H2,1H3,(H,22,24)/t14-,15+,16-
• InChIKey: BKMYTTAPAIGXQH-MUJYYYPQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyridin-2-ol
• IUPAC传统名: 3-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]pyridin-2-ol
• 别名: 3-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.012133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4470706
• LogD (pH = 7.4): 4.4460573
• Log P: 4.447102
• 摩尔折射率: 93.9919 cm^3
• 极化性: 35.337494 Å^3
• 极化表面积: 53.43 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: 1
• Log P: 2.11
• LOG S: -3.48
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2