N5-(2,3-dihydro-1H-inden-2-yl)-N3-methyl-N3-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 560528
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NC1Cc2c(C1)cccc2)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NC1Cc2c(C1)cccc2)C(C)C)C)C
• InChI: InChI=1S/C24H31N3O3/c1-15(2)12-26(5)24(30)21-14-27(16(3)4)13-20(22(21)28)23(29)25-19-10-17-8-6-7-9-18(17)11-19/h6-9,13-16,19H,10-12H2,1-5H3,(H,25,29)
• InChIKey: LVSZASRTGUKPAY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.324954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.018904
• LogD (pH = 7.4): 3.0189047
• Log P: 3.0189047
• 摩尔折射率: 118.6532 cm^3
• 极化性: 45.158176 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -6.13
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4