2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]pyridine-3-carboxylic acid

• ChemBase编号: 621069
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: c1(c(CN2Cc3c(cc(c(c3)OC)OC)CC2)nccc1)C(=O)O
• Canonical SMILES: COc1cc2CN(CCc2cc1OC)Cc1ncccc1C(=O)O
• InChI: InChI=1S/C18H20N2O4/c1-23-16-8-12-5-7-20(10-13(12)9-17(16)24-2)11-15-14(18(21)22)4-3-6-19-15/h3-4,6,8-9H,5,7,10-11H2,1-2H3,(H,21,22)
• InChIKey: GAMGVPJDQOVGKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]pyridine-3-carboxylic acid
• 别名: 2-[(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6260514
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.78753716
• LogD (pH = 7.4): -1.1162064
• Log P: -0.7925945
• 摩尔折射率: 90.0264 cm^3
• 极化性: 34.478897 Å^3
• 极化表面积: 71.89 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.34
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 5