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

• ChemBase编号: 386612
• 分子式: C27H35N3O4
• 平均质量: 465.5845
• 单一同位素质量: 465.26275662
• SMILES: c1(c(=O)c(C(=O)NC2CCCCCCC2)cn(c1)CCOC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COCCn1cc(C(=O)NC2CCCCCCC2)c(=O)c(c1)C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C27H35N3O4/c1-34-16-15-29-18-23(26(32)28-22-11-5-3-2-4-6-12-22)25(31)24(19-29)27(33)30-14-13-20-9-7-8-10-21(20)17-30/h7-10,18-19,22H,2-6,11-17H2,1H3,(H,28,32)
• InChIKey: JROIGQFRSZOAOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-1-(2-methoxyethyl)-4-oxo-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)-1-(2-methoxyethyl)-4-oxopyridine-3-carboxamide
• 别名: N-cyclooctyl-5-(3,4-dihydro-2(1H)-isoquinolinylcarbonyl)-1-(2-methoxyethyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.187965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.294222
• LogD (pH = 7.4): 3.2942226
• Log P: 3.2942226
• 摩尔折射率: 132.5761 cm^3
• 极化性: 50.649548 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.43
• LOG S: -6.13
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 5