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

• ChemBase编号: 452541
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NC1CCCCCC1)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)NC1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H31N3O3/c30-24-22(25(31)27-19-9-3-1-2-4-10-19)15-29(21-11-12-21)16-23(24)26(32)28-20-13-17-7-5-6-8-18(17)14-20/h5-8,15-16,19-21H,1-4,9-14H2,(H,27,31)(H,28,32)
• InChIKey: NVUBRYCXGNUREM-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 14.820163
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4869456
• LogD (pH = 7.4): 3.4869463
• Log P: 3.4869463
• 摩尔折射率: 123.6713 cm^3
• 极化性: 47.385384 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.25
• LOG S: -7.72
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 5