1-(2-methoxyethyl)-N3-[2-(methylsulfanyl)ethyl]-4-oxo-N5-[(1-phenylcyclopentyl)methyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 533349
• 分子式: C25H33N3O4S
• 平均质量: 471.61222
• 单一同位素质量: 471.21917755
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCSC)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: COCCn1cc(C(=O)NCC2(CCCC2)c2ccccc2)c(=O)c(c1)C(=O)NCCSC
• InChI: InChI=1S/C25H33N3O4S/c1-32-14-13-28-16-20(23(30)26-12-15-33-2)22(29)21(17-28)24(31)27-18-25(10-6-7-11-25)19-8-4-3-5-9-19/h3-5,8-9,16-17H,6-7,10-15,18H2,1-2H3,(H,26,30)(H,27,31)
• InChIKey: JQBZGLUPVPKUTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.849304
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5916653
• LogD (pH = 7.4): 2.5916657
• Log P: 2.5916657
• 摩尔折射率: 132.304 cm^3
• 极化性: 50.763237 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.59
• LOG S: -6.44
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9