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

• ChemBase编号: 421101
• 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)NCCC(C)C)C(=O)NC(C)C
• Canonical SMILES: CC(CCNC(=O)c1cn(cc(c1=O)C(=O)NC(C)C)C1CCCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-13(2)9-10-21-19(25)16-11-23(15-7-5-6-8-15)12-17(18(16)24)20(26)22-14(3)4/h11-15H,5-10H2,1-4H3,(H,21,25)(H,22,26)
• InChIKey: KOJKDCQQJWIZQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N3-(3-methylbutyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-cyclopentyl-N3-isopropyl-N5-(3-methylbutyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-cyclopentyl-N-isopropyl-N'-(3-methylbutyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.024564
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4037552
• LogD (pH = 7.4): 2.4037557
• Log P: 2.4037557
• 摩尔折射率: 102.5003 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: -6.13
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5