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

• ChemBase编号: 861676
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1c(C(=O)O)cccn1
• Canonical SMILES: NC(=O)C1Cc2ccccc2CN1Cc1ncccc1C(=O)O
• InChI: InChI=1S/C17H17N3O3/c18-16(21)15-8-11-4-1-2-5-12(11)9-20(15)10-14-13(17(22)23)6-3-7-19-14/h1-7,15H,8-10H2,(H2,18,21)(H,22,23)
• InChIKey: XQUNKPRPAUOPFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1158426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0444472
• LogD (pH = 7.4): -2.2048516
• Log P: -0.8852714
• 摩尔折射率: 84.7521 cm^3
• 极化性: 32.56728 Å^3
• 极化表面积: 96.52 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: 2
• Log P: 1.0
• LOG S: -2.33
• 极化表面积: 96.52 Å^2
• 可自由旋转的化学键: 4