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

• ChemBase编号: 444860
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC1CCCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: CC(NC(=O)c1cn(CC2CCCCC2)cc(c1=O)C(=O)N1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C26H33N3O3/c1-18(2)27-25(31)22-16-28(14-19-8-4-3-5-9-19)17-23(24(22)30)26(32)29-13-12-20-10-6-7-11-21(20)15-29/h6-7,10-11,16-19H,3-5,8-9,12-15H2,1-2H3,(H,27,31)
• InChIKey: SUQRXSRTESCNBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.25486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.540456
• LogD (pH = 7.4): 3.5404565
• Log P: 3.5404565
• 摩尔折射率: 126.2288 cm^3
• 极化性: 48.110703 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: 2.98
• LOG S: -6.01
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4