N3-cyclooctyl-N5-[2-(methylsulfanyl)ethyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 787635
• 分子式: C24H32N4O3S
• 平均质量: 456.60088
• 单一同位素质量: 456.2195119
• SMILES: c1(c(=O)c(cn(c1)Cc1ncccc1)C(=O)NCCSC)C(=O)NC1CCCCCCC1
• Canonical SMILES: CSCCNC(=O)c1cn(Cc2ccccn2)cc(c1=O)C(=O)NC1CCCCCCC1
• InChI: InChI=1S/C24H32N4O3S/c1-32-14-13-26-23(30)20-16-28(15-19-11-7-8-12-25-19)17-21(22(20)29)24(31)27-18-9-5-3-2-4-6-10-18/h7-8,11-12,16-18H,2-6,9-10,13-15H2,1H3,(H,26,30)(H,27,31)
• InChIKey: UQXRICFNZBPQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclooctyl-N5-[2-(methylsulfanyl)ethyl]-4-oxo-1-(pyridin-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclooctyl-N5-[2-(methylsulfanyl)ethyl]-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: N-cyclooctyl-N'-[2-(methylthio)ethyl]-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.705195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7164128
• LogD (pH = 7.4): 2.7335787
• Log P: 2.7338023
• 摩尔折射率: 127.7731 cm^3
• 极化性: 49.170532 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 1.37
• LOG S: -6.99
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7