N-cyclooctyl-4-oxo-1-(pyridin-2-ylmethyl)-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 363871
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)Cc1ncccc1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cn(Cc2ccccn2)cc(c1=O)C(=O)N1CCc2c(C1)cccc2)NC1CCCCCCC1
• InChI: InChI=1S/C30H34N4O3/c35-28-26(29(36)32-24-12-4-2-1-3-5-13-24)20-33(19-25-14-8-9-16-31-25)21-27(28)30(37)34-17-15-22-10-6-7-11-23(22)18-34/h6-11,14,16,20-21,24H,1-5,12-13,15,17-19H2,(H,32,36)
• InChIKey: CFRBMRMMPIJKIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-oxo-1-(pyridin-2-ylmethyl)-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-oxo-1-(pyridin-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-cyclooctyl-5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-4-oxo-1-(2-pyridinylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.015687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.9120812
• LogD (pH = 7.4): 3.9292471
• Log P: 3.9294708
• 摩尔折射率: 143.4661 cm^3
• 极化性: 54.962585 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -6.77
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 5