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

• ChemBase编号: 603141
• 分子式: C22H24N4O3
• 平均质量: 392.45096
• 单一同位素质量: 392.18484065
• SMILES: N1(C(=O)CCN2C(=O)CCC2)Cc2c(CC1)ccc(NC(=O)c1ccncc1)c2
• Canonical SMILES: O=C(N1CCc2c(C1)cc(cc2)NC(=O)c1ccncc1)CCN1CCCC1=O
• InChI: InChI=1S/C22H24N4O3/c27-20-2-1-11-25(20)13-8-21(28)26-12-7-16-3-4-19(14-18(16)15-26)24-22(29)17-5-9-23-10-6-17/h3-6,9-10,14H,1-2,7-8,11-13,15H2,(H,24,29)
• InChIKey: CDZTTYKOYAVSIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.214958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.637809
• LogD (pH = 7.4): 0.6380427
• Log P: 0.6380463
• 摩尔折射率: 110.853 cm^3
• 极化性: 41.42121 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.95
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5