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

• ChemBase编号: 343531
• 分子式: C29H37N3O4
• 平均质量: 491.62178
• 单一同位素质量: 491.27840668
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CC1OCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cn(CC2CCCO2)cc(c1=O)C(=O)N1CCc2c(C1)cccc2)NC1CCCCCCC1
• InChI: InChI=1S/C29H37N3O4/c33-27-25(28(34)30-23-11-4-2-1-3-5-12-23)19-31(18-24-13-8-16-36-24)20-26(27)29(35)32-15-14-21-9-6-7-10-22(21)17-32/h6-7,9-10,19-20,23-24H,1-5,8,11-18H2,(H,30,34)
• InChIKey: AYILKVOJEJWZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-4-oxo-1-(oxolan-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-(oxolan-2-ylmethyl)pyridine-3-carboxamide
• 别名: N-cyclooctyl-5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-4-oxo-1-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.185201
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7597866
• LogD (pH = 7.4): 3.7597873
• Log P: 3.7597873
• 摩尔折射率: 139.7873 cm^3
• 极化性: 53.603443 Å^3
• 极化表面积: 78.95 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: 2.89
• LOG S: -6.74
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5