N-{2-[2-(5-oxopyrrolidin-2-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide

• ChemBase编号: 350322
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)CC2NC(=O)CC2)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1)CC1CCC(=O)N1
• InChI: InChI=1S/C21H22N4O3/c26-19-4-3-18(23-19)12-20(27)25-10-7-14-1-2-17(11-16(14)13-25)24-21(28)15-5-8-22-9-6-15/h1-2,5-6,8-9,11,18H,3-4,7,10,12-13H2,(H,23,26)(H,24,28)
• InChIKey: ONBPAQXVHISTDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(5-oxopyrrolidin-2-yl)acetyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[2-(5-oxopyrrolidin-2-yl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl}pyridine-4-carboxamide
• 别名: N-{2-[2-(5-oxo-2-pyrrolidinyl)acetyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.173949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.47389996
• LogD (pH = 7.4): 0.47413367
• Log P: 0.47413734
• 摩尔折射率: 105.6265 cm^3
• 极化性: 39.58393 Å^3
• 极化表面积: 91.4 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: 4
• 质子供体: 2
• Log P: 0.14
• LOG S: -2.88
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4