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

• ChemBase编号: 473552
• 分子式: C21H23FN2O2
• 平均质量: 354.4179232
• 单一同位素质量: 354.17435621
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2cc(c(cc2)F)C)cn(c(=O)cc1)C
• Canonical SMILES: O=C(N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C21H23FN2O2/c1-13-9-14(3-7-19(13)22)16-10-17-5-6-18(11-16)24(17)21(26)15-4-8-20(25)23(2)12-15/h3-4,7-9,12,16-18H,5-6,10-11H2,1-2H3/t16-,17+,18-
• InChIKey: URCPTLPIMXSRNO-BCDXTJNWSA-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-methyl-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]-1-methylpyridin-2-one
• 别名: 5-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.768643
• LogD (pH = 7.4): 2.7686455
• Log P: 2.7686455
• 摩尔折射率: 99.4814 cm^3
• 极化性: 37.287075 Å^3
• 极化表面积: 40.62 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: 2.35
• LOG S: -3.79
• 极化表面积: 42.31 Å^2
• 可自由旋转的化学键: 2