3-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 413294
• 分子式: C22H25FN2O2
• 平均质量: 368.4445032
• 单一同位素质量: 368.19000627
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2cc(c(cc2)F)C)c(=O)[nH]c(c(c1)C)C
• Canonical SMILES: Fc1ccc(cc1C)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C22H25FN2O2/c1-12-9-19(21(26)24-14(12)3)22(27)25-17-5-6-18(25)11-16(10-17)15-4-7-20(23)13(2)8-15/h4,7-9,16-18H,5-6,10-11H2,1-3H3,(H,24,26)/t16-,17+,18-
• InChIKey: CJIMCUCJNLFSEK-BCDXTJNWSA-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]-5,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-[(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-5,6-dimethyl-1H-pyridin-2-one
• 别名: 3-{[(3-endo)-3-(4-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-5,6-dimethyl-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.002471
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.14259
• LogD (pH = 7.4): 3.1424966
• Log P: 3.1425927
• 摩尔折射率: 104.7609 cm^3
• 极化性: 39.124634 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: 3.18
• LOG S: -4.6
• 极化表面积: 53.17 Å^2
• 可自由旋转的化学键: 2