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

• ChemBase编号: 644025
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC1CCCCC1)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)N1CCc2c(C1)cccc2)C(C)C)NCC1CCCCC1
• InChI: InChI=1S/C26H33N3O3/c1-18(2)29-16-22(25(31)27-14-19-8-4-3-5-9-19)24(30)23(17-29)26(32)28-13-12-20-10-6-7-11-21(20)15-28/h6-7,10-11,16-19H,3-5,8-9,12-15H2,1-2H3,(H,27,31)
• InChIKey: HNEMQLSRTAJKKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.34282
• 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: -6.77
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4