1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 390104
• 分子式: C24H27F3N4O3
• 平均质量: 476.4913896
• 单一同位素质量: 476.2035254
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C(F)(F)F)c1ncccc1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCCC1)C1CCCCC1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C24H27F3N4O3/c25-24(26,27)21(19-10-4-5-11-28-19)29-22(33)17-14-31(16-8-2-1-3-9-16)15-18(20(17)32)23(34)30-12-6-7-13-30/h4-5,10-11,14-16,21H,1-3,6-9,12-13H2,(H,29,33)
• InChIKey: SCEPKSPWIYWNKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-cyclohexyl-4-oxo-5-(pyrrolidine-1-carbonyl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]pyridine-3-carboxamide
• 别名: 1-cyclohexyl-4-oxo-5-(1-pyrrolidinylcarbonyl)-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 9.356268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8406084
• LogD (pH = 7.4): 2.844487
• Log P: 2.8488219
• 摩尔折射率: 119.0783 cm^3
• 极化性: 44.682854 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -6.8
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5