N3-cyclohexyl-1-cyclopropyl-N5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 319351
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCC1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCC1)C1CC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H29N3O3/c29-23-21(24(30)26-18-8-2-1-3-9-18)14-28(20-10-11-20)15-22(23)25(31)27-19-12-16-6-4-5-7-17(16)13-19/h4-7,14-15,18-20H,1-3,8-13H2,(H,26,30)(H,27,31)
• InChIKey: MISCAXGXVSQOIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclohexyl-1-cyclopropyl-N5-(2,3-dihydro-1H-inden-2-yl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclohexyl-1-cyclopropyl-N5-(2,3-dihydro-1H-inden-2-yl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-cyclohexyl-1-cyclopropyl-N'-(2,3-dihydro-1H-inden-2-yl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• 摩尔折射率: 119.0703 cm^3
• 极化性: 45.5451 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.819326
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.042377
• LogD (pH = 7.4): 3.0423777
• Log P: 3.0423777

Provided by Chembridge

• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -7.4