N3-tert-butyl-1-cyclohexyl-N5-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 749544
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCc1c[nH]c2c1cccc2)C(=O)NC(C)(C)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H34N4O3/c1-27(2,3)30-26(34)22-17-31(19-9-5-4-6-10-19)16-21(24(22)32)25(33)28-14-13-18-15-29-23-12-8-7-11-20(18)23/h7-8,11-12,15-17,19,29H,4-6,9-10,13-14H2,1-3H3,(H,28,33)(H,30,34)
• InChIKey: ZHZLVZIQPJYQEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-tert-butyl-1-cyclohexyl-N5-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-tert-butyl-1-cyclohexyl-N5-[2-(1H-indol-3-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-(tert-butyl)-1-cyclohexyl-N'-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.061297
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6298788
• LogD (pH = 7.4): 3.6298792
• Log P: 3.6298792
• 摩尔折射率: 133.7714 cm^3
• 极化性: 52.206127 Å^3
• 极化表面积: 94.3 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: 3
• Log P: 2.68
• LOG S: -8.72
• 极化表面积: 95.99 Å^2
• 可自由旋转的化学键: 7