1-cyclopentyl-N5-[(2,6-difluorophenyl)methyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 788195
• 分子式: C24H29F2N3O3
• 平均质量: 445.5021664
• 单一同位素质量: 445.21769824
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1c(F)cccc1F)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1c(F)cccc1F)C1CCCC1)C)C
• InChI: InChI=1S/C24H29F2N3O3/c1-15(2)12-28(3)24(32)19-14-29(16-7-4-5-8-16)13-18(22(19)30)23(31)27-11-17-20(25)9-6-10-21(17)26/h6,9-10,13-16H,4-5,7-8,11-12H2,1-3H3,(H,27,31)
• InChIKey: VUUYKFZGYFHHCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N5-[(2,6-difluorophenyl)methyl]-N3-methyl-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N5-[(2,6-difluorophenyl)methyl]-N3-methyl-N3-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N'-(2,6-difluorobenzyl)-N-isobutyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.266895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4973102
• LogD (pH = 7.4): 3.4973102
• Log P: 3.4973109
• 摩尔折射率: 118.597 cm^3
• 极化性: 44.551567 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -6.64
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6