6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 790208
• 分子式: C29H34N4O4
• 平均质量: 502.60466
• 单一同位素质量: 502.25800559
• SMILES: c1(c(=O)[nH]c(cc1)CN1Cc2c(cc(c(c2)OC)OC)CC1)C(=O)NCc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)Cc1ccc(c(=O)[nH]1)C(=O)NCc1ccc2c(c1)CCCN2C
• InChI: InChI=1S/C29H34N4O4/c1-32-11-4-5-21-13-19(6-9-25(21)32)16-30-28(34)24-8-7-23(31-29(24)35)18-33-12-10-20-14-26(36-2)27(37-3)15-22(20)17-33/h6-9,13-15H,4-5,10-12,16-18H2,1-3H3,(H,30,34)(H,31,35)
• InChIKey: XIAUIRLDLPRIRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-[(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)methyl]-N-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.16564
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5190017
• LogD (pH = 7.4): 2.597606
• Log P: 2.6507409
• 摩尔折射率: 147.7285 cm^3
• 极化性: 54.834553 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.68
• LOG S: -5.83
• 极化表面积: 86.9 Å^2
• 可自由旋转的化学键: 5