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

• ChemBase编号: 766122
• 分子式: C24H37N3O4
• 平均质量: 431.56828
• 单一同位素质量: 431.27840668
• SMILES: c1(c(=O)c(C(=O)NC2CCCC2)cn(c1)CCC(C)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: CC(CCn1cc(C(=O)NC2CCOC(C2)(C)C)c(=O)c(c1)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C24H37N3O4/c1-16(2)9-11-27-14-19(22(29)25-17-7-5-6-8-17)21(28)20(15-27)23(30)26-18-10-12-31-24(3,4)13-18/h14-18H,5-13H2,1-4H3,(H,25,29)(H,26,30)
• InChIKey: WEEUBBIOECPTNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.944356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2887096
• LogD (pH = 7.4): 2.2887104
• Log P: 2.2887104
• 摩尔折射率: 120.8654 cm^3
• 极化性: 46.59631 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.45
• LOG S: -6.88
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 6