1-(cyclohexylmethyl)-4-oxo-N-(propan-2-yl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 555899
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC1CCCCC1)C(=O)N1Cc2c(c3c([nH]2)cccc3)CC1
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCc2c(C1)[nH]c1c2cccc1)C
• InChI: InChI=1S/C28H34N4O3/c1-18(2)29-27(34)22-15-31(14-19-8-4-3-5-9-19)16-23(26(22)33)28(35)32-13-12-21-20-10-6-7-11-24(20)30-25(21)17-32/h6-7,10-11,15-16,18-19,30H,3-5,8-9,12-14,17H2,1-2H3,(H,29,34)
• InChIKey: ZBOYHBWNDHFHFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-4-oxo-N-(propan-2-yl)-5-{1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-isopropyl-4-oxo-5-{1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl}pyridine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-isopropyl-4-oxo-5-(1,3,4,9-tetrahydro-2H-beta-carbolin-2-ylcarbonyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.069007
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5592194
• LogD (pH = 7.4): 3.5592196
• Log P: 3.5592198
• 摩尔折射率: 137.1928 cm^3
• 极化性: 53.31469 Å^3
• 极化表面积: 85.51 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: 2.97
• LOG S: -7.48
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 4