3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-2-(methoxymethyl)-6-methyl-1-(3-phenylpropyl)-1,4-dihydropyridin-4-one

• ChemBase编号: 860731
• 分子式: C24H30N2O3
• 平均质量: 394.5066
• 单一同位素质量: 394.22564283
• SMILES: c1(C(=O)N2C3CC(C2)CC3)c(n(c(cc1=O)C)CCCc1ccccc1)COC
• Canonical SMILES: COCc1c(c(=O)cc(n1CCCc1ccccc1)C)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C24H30N2O3/c1-17-13-22(27)23(24(28)26-15-19-10-11-20(26)14-19)21(16-29-2)25(17)12-6-9-18-7-4-3-5-8-18/h3-5,7-8,13,19-20H,6,9-12,14-16H2,1-2H3
• InChIKey: AAEPVWJNCKNCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-2-(methoxymethyl)-6-methyl-1-(3-phenylpropyl)-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-2-(methoxymethyl)-6-methyl-1-(3-phenylpropyl)pyridin-4-one
• 别名: 3-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-2-(methoxymethyl)-6-methyl-1-(3-phenylpropyl)-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.144089
• LogD (pH = 7.4): 3.1440902
• Log P: 3.1440902
• 摩尔折射率: 117.0549 cm^3
• 极化性: 43.83984 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.08
• LOG S: -4.54
• 极化表面积: 51.54 Å^2
• 可自由旋转的化学键: 6