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

• ChemBase编号: 423263
• 分子式: C20H20ClFN2O2
• 平均质量: 374.8364032
• 单一同位素质量: 374.11973379
• SMILES: c1(C(=O)N2[C@@H]3C[C@H](C[C@H]2CC3)c2cc(c(cc2)F)C)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C20H20ClFN2O2/c1-11-6-12(2-5-18(11)22)13-7-15-3-4-16(8-13)24(15)20(26)14-9-17(21)19(25)23-10-14/h2,5-6,9-10,13,15-16H,3-4,7-8H2,1H3,(H,23,25)/t13-,15+,16-
• InChIKey: USNOAVLNUCMGPV-RBVVOMGSSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-chloro-5-[(1R,3R,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1H-pyridin-2-one
• 别名: 3-chloro-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: 9.242539
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2056837
• LogD (pH = 7.4): 3.2002697
• Log P: 3.205755
• 摩尔折射率: 99.376 cm^3
• 极化性: 37.3303 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: 2.19
• LOG S: -3.8
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2