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

• ChemBase编号: 691461
• 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)CC(C)C)C(=O)NCCc1c[nH]c2c1cccc2)C(=O)NC1CCCCC1
• Canonical SMILES: CC(Cn1cc(C(=O)NCCc2c[nH]c3c2cccc3)c(=O)c(c1)C(=O)NC1CCCCC1)C
• InChI: InChI=1S/C27H34N4O3/c1-18(2)15-31-16-22(25(32)23(17-31)27(34)30-20-8-4-3-5-9-20)26(33)28-13-12-19-14-29-24-11-7-6-10-21(19)24/h6-7,10-11,14,16-18,20,29H,3-5,8-9,12-13,15H2,1-2H3,(H,28,33)(H,30,34)
• InChIKey: UXWPLGKHNSGSTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.078817
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8202221
• LogD (pH = 7.4): 3.8202226
• Log P: 3.8202226
• 摩尔折射率: 133.71 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.9
• LOG S: -8.27
• 极化表面积: 95.99 Å^2
• 可自由旋转的化学键: 7