N3-cyclohexyl-1-(2-methylpropyl)-N5-[2-(methylsulfanyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 787855
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCCSC)C(=O)NC1CCCCC1
• Canonical SMILES: CSCCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCCC1
• InChI: InChI=1S/C20H31N3O3S/c1-14(2)11-23-12-16(19(25)21-9-10-27-3)18(24)17(13-23)20(26)22-15-7-5-4-6-8-15/h12-15H,4-11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: KEYDJSARRNBXGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-1-(2-methylpropyl)-N5-[2-(methylsulfanyl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-1-(2-methylpropyl)-N5-[2-(methylsulfanyl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-1-isobutyl-N'-[2-(methylthio)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.0041895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.500695
• LogD (pH = 7.4): 2.5006955
• Log P: 2.5006955
• 摩尔折射率: 110.3818 cm^3
• 极化性: 42.32329 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.64
• LOG S: -6.16
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6