N-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 681743
• 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)NCC1CCCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCc2c(C1)cccc2)C1CC1)NCC1CCCCC1
• InChI: InChI=1S/C26H31N3O3/c30-24-22(25(31)27-14-18-6-2-1-3-7-18)16-29(21-10-11-21)17-23(24)26(32)28-13-12-19-8-4-5-9-20(19)15-28/h4-5,8-9,16-18,21H,1-3,6-7,10-15H2,(H,27,31)
• InChIKey: CDVZJPKLHIWGBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-1-cyclopropyl-4-oxo-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-1-cyclopropyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: N-(cyclohexylmethyl)-1-cyclopropyl-5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.268487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2326376
• LogD (pH = 7.4): 3.2326381
• Log P: 3.2326381
• 摩尔折射率: 124.2726 cm^3
• 极化性: 47.383408 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 2.5
• LOG S: -6.75
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 5