1-cyclopentyl-N5-(2,3-dihydro-1H-inden-2-yl)-N3-methyl-N3-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 413661
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NC1Cc2c(C1)cccc2)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cn(cc(c1=O)C(=O)NC1Cc2c(C1)cccc2)C1CCCC1)C)C
• InChI: InChI=1S/C26H33N3O3/c1-17(2)14-28(3)26(32)23-16-29(21-10-6-7-11-21)15-22(24(23)30)25(31)27-20-12-18-8-4-5-9-19(18)13-20/h4-5,8-9,15-17,20-21H,6-7,10-14H2,1-3H3,(H,27,31)
• InChIKey: ATACBQMGEYXCGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.311518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6002228
• LogD (pH = 7.4): 3.6002238
• Log P: 3.6002238
• 摩尔折射率: 125.899 cm^3
• 极化性: 48.112686 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.93
• LOG S: -6.89
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5