N3-[(1R)-1-(4-methoxyphenyl)ethyl]-N5-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 575108
• 分子式: C25H27N3O4
• 平均质量: 433.49958
• 单一同位素质量: 433.20015636
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)N[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N[C@@H](c1ccc(cc1)OC)C
• InChI: InChI=1S/C25H27N3O4/c1-17(19-9-11-20(32-3)12-10-19)27-25(31)22-16-28(14-13-18-7-5-4-6-8-18)15-21(23(22)29)24(30)26-2/h4-12,15-17H,13-14H2,1-3H3,(H,26,30)(H,27,31)/t17-/m1/s1
• InChIKey: KEEBOMLHUDHMOY-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N3-[(1R)-1-(4-methoxyphenyl)ethyl]-N5-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[(1R)-1-(4-methoxyphenyl)ethyl]-N5-methyl-4-oxo-1-(2-phenylethyl)pyridine-3,5-dicarboxamide
• 别名: N-[(1R)-1-(4-methoxyphenyl)ethyl]-N'-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.969402
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6612637
• LogD (pH = 7.4): 2.6612637
• Log P: 2.661264
• 摩尔折射率: 123.3597 cm^3
• 极化性: 46.87434 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -6.4
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 7