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

• ChemBase编号: 518769
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCc1cc(F)ccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NCc1cccc(c1)F)C1CCCC1)C)C
• InChI: InChI=1S/C24H30FN3O3/c1-16(2)13-27(3)24(31)21-15-28(19-9-4-5-10-19)14-20(22(21)29)23(30)26-12-17-7-6-8-18(25)11-17/h6-8,11,14-16,19H,4-5,9-10,12-13H2,1-3H3,(H,26,30)
• InChIKey: SMRDPUADRPASSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.643309
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.354608
• LogD (pH = 7.4): 3.3546088
• Log P: 3.3546088
• 摩尔折射率: 118.3806 cm^3
• 极化性: 44.835983 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: 2.06
• LOG S: -6.53
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 6