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

• ChemBase编号: 565923
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NC(c1ccccc1)c1ccccc1)C1CCCC1)C)C
• InChI: InChI=1S/C30H35N3O3/c1-21(2)18-32(3)30(36)26-20-33(24-16-10-11-17-24)19-25(28(26)34)29(35)31-27(22-12-6-4-7-13-22)23-14-8-5-9-15-23/h4-9,12-15,19-21,24,27H,10-11,16-18H2,1-3H3,(H,31,35)
• InChIKey: JUPSFFHURGOOQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.106008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.996146
• LogD (pH = 7.4): 4.996146
• Log P: 4.996147
• 摩尔折射率: 142.447 cm^3
• 极化性: 54.7537 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: 3.27
• LOG S: -7.77
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 7