2-(5-oxopyrrolidin-2-yl)-N-{[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 746652
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(c2c(CNC(=O)CC3NC(=O)CC3)cccn2)Cc2c(CC1)cccc2
• Canonical SMILES: O=C(CC1CCC(=O)N1)NCc1cccnc1N1CCc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O2/c26-19-8-7-18(24-19)12-20(27)23-13-16-6-3-10-22-21(16)25-11-9-15-4-1-2-5-17(15)14-25/h1-6,10,18H,7-9,11-14H2,(H,23,27)(H,24,26)
• InChIKey: ZFKZMFXPKQMMJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-oxopyrrolidin-2-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-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-{[2-(3,4-dihydroisoquinolin-2(1H)-yl)pyridin-3-yl]methyl}-2-(5-oxopyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.014507
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9233407
• LogD (pH = 7.4): 1.5638102
• Log P: 1.585551
• 摩尔折射率: 104.551 cm^3
• 极化性: 39.454643 Å^3
• 极化表面积: 74.33 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: 2
• Log P: -0.06
• LOG S: -3.12
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5