1-cyclohexyl-N-cyclopentyl-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 686625
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC1CCCC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1)NC1CCCC1
• InChI: InChI=1S/C22H31N3O3/c26-20-18(21(27)23-16-8-4-5-9-16)14-25(17-10-2-1-3-11-17)15-19(20)22(28)24-12-6-7-13-24/h14-17H,1-13H2,(H,23,27)
• InChIKey: CRNKHPJMDHFSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-cyclopentyl-4-oxo-5-(pyrrolidine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-cyclopentyl-4-oxo-5-(pyrrolidine-1-carbonyl)pyridine-3-carboxamide
• 别名: 1-cyclohexyl-N-cyclopentyl-4-oxo-5-(1-pyrrolidinylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.322632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4481978
• LogD (pH = 7.4): 2.4481986
• Log P: 2.4481986
• 摩尔折射率: 108.3626 cm^3
• 极化性: 41.48878 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.16
• LOG S: -5.88
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4