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

• ChemBase编号: 657161
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC(C)C)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C1CCCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-5-14(4)22-20(26)17-12-23(15-8-6-7-9-15)11-16(18(17)24)19(25)21-10-13(2)3/h11-15H,5-10H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: PDICNIHJQWWZNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-(butan-2-yl)-1-cyclopentyl-N5-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-(2-methylpropyl)-4-oxo-N5-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: N-(sec-butyl)-1-cyclopentyl-N'-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.182896
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5596626
• LogD (pH = 7.4): 2.559663
• Log P: 2.559663
• 摩尔折射率: 102.3463 cm^3
• 极化性: 39.259174 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 1.62
• LOG S: -5.97
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5