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

• ChemBase编号: 582449
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)N[C@@H](c1cc(OC)ccc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: COc1cccc(c1)[C@H](NC(=O)c1cn(cc(c1=O)C(=O)N(CC(C)C)C)C(C)C)C
• InChI: InChI=1S/C24H33N3O4/c1-15(2)12-26(6)24(30)21-14-27(16(3)4)13-20(22(21)28)23(29)25-17(5)18-9-8-10-19(11-18)31-7/h8-11,13-17H,12H2,1-7H3,(H,25,29)/t17-/m1/s1
• InChIKey: CTLMLIVPTVSNFX-QGZVFWFLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.125533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.889491
• LogD (pH = 7.4): 2.8894918
• Log P: 2.8894918
• 摩尔折射率: 121.8004 cm^3
• 极化性: 46.567223 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 1.51
• LOG S: -5.35
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5