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

• ChemBase编号: 617581
• 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)C1CCCC1)C(=O)NCCCSC)C(=O)NC(CC)C
• Canonical SMILES: CSCCCNC(=O)c1cn(cc(c1=O)C(=O)NC(CC)C)C1CCCC1
• InChI: InChI=1S/C20H31N3O3S/c1-4-14(2)22-20(26)17-13-23(15-8-5-6-9-15)12-16(18(17)24)19(25)21-10-7-11-27-3/h12-15H,4-11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: WYDGNSLIAVNMNC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.086909
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3235958
• LogD (pH = 7.4): 2.3235962
• Log P: 2.3235962
• 摩尔折射率: 110.4394 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: 1.36
• LOG S: -6.61
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 7