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

• ChemBase编号: 749641
• 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)NC1CCCCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC1CCCCCC1)C1CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C26H31N3O3/c30-24-22(25(31)27-20-9-3-1-2-4-10-20)16-29(21-11-12-21)17-23(24)26(32)28-14-13-18-7-5-6-8-19(18)15-28/h5-8,16-17,20-21H,1-4,9-15H2,(H,27,31)
• InChIKey: SQOVEUXQIOFGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cycloheptyl-1-cyclopropyl-4-oxo-5-(1,2,3,4-tetrahydroisoquinoline-2-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-cycloheptyl-1-cyclopropyl-5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-oxopyridine-3-carboxamide
• 别名: N-cycloheptyl-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: 15.159376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3621933
• LogD (pH = 7.4): 3.362194
• Log P: 3.362194
• 摩尔折射率: 124.1428 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -6.73
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4