N3-cycloheptyl-1-cyclopropyl-4-oxo-N5-[1-(thiophen-3-yl)propan-2-yl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 490143
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)NC(Cc1cscc1)C
• Canonical SMILES: CC(NC(=O)c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)Cc1cscc1
• InChI: InChI=1S/C24H31N3O3S/c1-16(12-17-10-11-31-15-17)25-23(29)20-13-27(19-8-9-19)14-21(22(20)28)24(30)26-18-6-4-2-3-5-7-18/h10-11,13-16,18-19H,2-9,12H2,1H3,(H,25,29)(H,26,30)
• InChIKey: LSYAGYUEGQDQDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.782834
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5843072
• LogD (pH = 7.4): 3.5843077
• Log P: 3.5843077
• 摩尔折射率: 122.2161 cm^3
• 极化性: 46.784027 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.32
• LOG S: -7.19
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7