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

• ChemBase编号: 859504
• 分子式: C24H33N3O3S
• 平均质量: 443.60212
• 单一同位素质量: 443.22426293
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(Cc1cscc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NC(Cc1cscc1)C)C1CCCC1)C)C
• InChI: InChI=1S/C24H33N3O3S/c1-16(2)12-26(4)24(30)21-14-27(19-7-5-6-8-19)13-20(22(21)28)23(29)25-17(3)11-18-9-10-31-15-18/h9-10,13-17,19H,5-8,11-12H2,1-4H3,(H,25,29)
• InChIKey: WWMROEIRDFTUHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.283002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6975844
• LogD (pH = 7.4): 3.697585
• Log P: 3.697585
• 摩尔折射率: 124.4438 cm^3
• 极化性: 47.506554 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.94
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7