4-[7-(pyridine-2-amido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyridin-1-ium-1-olate

• ChemBase编号: 363788
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: N1(C(=O)c2cc[n+]([O-])cc2)Cc2c(CC1)ccc(NC(=O)c1ncccc1)c2
• Canonical SMILES: [O-][n+]1ccc(cc1)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)c1ccccn1
• InChI: InChI=1S/C21H18N4O3/c26-20(19-3-1-2-9-22-19)23-18-5-4-15-6-10-24(14-17(15)13-18)21(27)16-7-11-25(28)12-8-16/h1-5,7-9,11-13H,6,10,14H2,(H,23,26)
• InChIKey: RVNZEZMNDKDEMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[7-(pyridine-2-amido)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]pyridin-1-ium-1-olate
• IUPAC传统名: 4-[7-(pyridine-2-amido)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridin-1-ium-1-olate
• 别名: N-[2-(1-oxidoisonicotinoyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.674949
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.817825
• LogD (pH = 7.4): 0.8178309
• Log P: 0.81783324
• 摩尔折射率: 107.012 cm^3
• 极化性: 38.83839 Å^3
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.08
• LOG S: -5.09
• 极化表面积: 89.24 Å^2
• 可自由旋转的化学键: 3