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

• ChemBase编号: 679233
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: n1c(C(=O)O)cccc1CN1Cc2c(cc(cc2)OC)CC1
• Canonical SMILES: COc1ccc2c(c1)CCN(C2)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C17H18N2O3/c1-22-15-6-5-13-10-19(8-7-12(13)9-15)11-14-3-2-4-16(18-14)17(20)21/h2-6,9H,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: SAWGSWJDXMLCPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.62608975
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.26435328
• LogD (pH = 7.4): -0.5481075
• Log P: -0.27131817
• 摩尔折射率: 83.1912 cm^3
• 极化性: 31.954147 Å^3
• 极化表面积: 62.66 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: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.31
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4