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

• ChemBase编号: 823005
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)c2ccc(cc2)OC)cn(c(=O)cc1)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc(=O)n(c1)C
• InChI: InChI=1S/C21H24N2O3/c1-22-13-15(5-10-20(22)24)21(25)23-17-6-7-18(23)12-16(11-17)14-3-8-19(26-2)9-4-14/h3-5,8-10,13,16-18H,6-7,11-12H2,1-2H3/t16-,17+,18-
• InChIKey: ILBAYTKSXRHIFM-BCDXTJNWSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1R,3S,5S)-3-(4-methoxyphenyl)-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-methoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-1-methylpyridin-2-one
• 别名: 5-{[(3-endo)-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]oct-8-yl]carbonyl}-1-methyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9548483
• LogD (pH = 7.4): 1.9548509
• Log P: 1.9548509
• 摩尔折射率: 100.687 cm^3
• 极化性: 38.374527 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.26
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 3