N3-tert-butyl-N5-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 499299
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC(C)(C)C)C(=O)N[C@@H](c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@H](NC(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C(C)C)C
• InChI: InChI=1S/C23H31N3O4/c1-14(2)26-12-18(20(27)19(13-26)22(29)25-23(4,5)6)21(28)24-15(3)16-8-10-17(30-7)11-9-16/h8-15H,1-7H3,(H,24,28)(H,25,29)/t15-/m1/s1
• InChIKey: SEOCNNYCYNYTJW-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-N5-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-isopropyl-N5-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-isopropyl-N'-[(1R)-1-(4-methoxyphenyl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.056494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4754717
• LogD (pH = 7.4): 2.475472
• Log P: 2.4754722
• 摩尔折射率: 116.9651 cm^3
• 极化性: 44.727875 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -6.05
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 5