1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 516617
• 分子式: C23H28F3N3O4
• 平均质量: 467.4813296
• 单一同位素质量: 467.20319105
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(C(F)(F)F)c1occc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NC(C(F)(F)F)c1ccco1)C1CCCC1)C)C
• InChI: InChI=1S/C23H28F3N3O4/c1-14(2)11-28(3)22(32)17-13-29(15-7-4-5-8-15)12-16(19(17)30)21(31)27-20(23(24,25)26)18-9-6-10-33-18/h6,9-10,12-15,20H,4-5,7-8,11H2,1-3H3,(H,27,31)
• InChIKey: ZJRVAMSYHSVIKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-methyl-N3-(2-methylpropyl)-4-oxo-N5-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-isobutyl-N-methyl-4-oxo-N'-[2,2,2-trifluoro-1-(2-furyl)ethyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 9.2413845
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2869463
• LogD (pH = 7.4): 3.281517
• Log P: 3.2870169
• 摩尔折射率: 115.6754 cm^3
• 极化性: 43.22876 Å^3
• 极化表面积: 82.86 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: 1
• Log P: 2.16
• LOG S: -6.58
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6