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

• ChemBase编号: 506022
• 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)NCCCSC)C(=O)NC1CCCC1
• Canonical SMILES: CSCCCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C20H31N3O3S/c1-14(2)11-23-12-16(19(25)21-9-6-10-27-3)18(24)17(13-23)20(26)22-15-7-4-5-8-15/h12-15H,4-11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: AFHZGKNPSJOFEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.080366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2719934
• LogD (pH = 7.4): 2.271994
• Log P: 2.271994
• 摩尔折射率: 110.4922 cm^3
• 极化性: 42.32289 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -6.39
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7