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

• ChemBase编号: 660546
• 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](c1cc(OC)ccc1)C
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N[C@@H](c1cccc(c1)OC)C
• InChI: InChI=1S/C25H27N3O4/c1-17(19-10-7-11-20(14-19)32-3)27-25(31)22-16-28(13-12-18-8-5-4-6-9-18)15-21(23(22)29)24(30)26-2/h4-11,14-17H,12-13H2,1-3H3,(H,26,30)(H,27,31)/t17-/m1/s1
• InChIKey: AVZPWWDEIVJKJI-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.963651
• 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: 46.874374 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