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

• ChemBase编号: 532421
• 分子式: C20H21FN2O2
• 平均质量: 340.3913432
• 单一同位素质量: 340.15870614
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C
• Canonical SMILES: O=c1ccc(c[nH]1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H21FN2O2/c1-12-8-13(2-6-18(12)21)15-9-16-4-5-17(10-15)23(16)20(25)14-3-7-19(24)22-11-14/h2-3,6-8,11,15-17H,4-5,9-10H2,1H3,(H,22,24)/t15-,16+,17-
• InChIKey: NSGSXGHCNDZQOY-BJWYYQGGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.587016
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5449643
• LogD (pH = 7.4): 2.5447195
• Log P: 2.5449693
• 摩尔折射率: 94.5847 cm^3
• 极化性: 35.450356 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.0
• LOG S: -3.39
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2