2-(2-oxopyrrolidin-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 666565
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(c2c(CNC(=O)CN3C(=O)CCC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CN1CCCC1=O)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O2/c26-19(15-24-11-4-8-20(24)27)23-13-17-7-3-10-22-21(17)25-12-9-16-5-1-2-6-18(16)14-25/h1-3,5-7,10H,4,8-9,11-15H2,(H,23,26)
• InChIKey: GPZCUBPXTHOOBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxopyrrolidin-1-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl}-2-(2-oxopyrrolidin-1-yl)acetamide
• 别名: N-{[2-(3,4-dihydro-2(1H)-isoquinolinyl)-3-pyridinyl]methyl}-2-(2-oxo-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.161445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.85024023
• LogD (pH = 7.4): 1.4907068
• Log P: 1.5124472
• 摩尔折射率: 105.0781 cm^3
• 极化性: 39.454643 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.42
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5