5-oxo-1-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 540819
• 分子式: C17H20N2O4
• 平均质量: 316.3517
• 单一同位素质量: 316.14230713
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccccc1CN1CCCC1=O
• InChI: InChI=1S/C17H20N2O4/c20-15-6-3-7-18(15)9-12-4-1-2-5-13(12)10-19-11-14(17(22)23)8-16(19)21/h1-2,4-5,14H,3,6-11H2,(H,22,23)
• InChIKey: UUYUPAXYNNFRTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-({2-[(2-oxopyrrolidin-1-yl)methyl]phenyl}methyl)pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-{2-[(2-oxopyrrolidin-1-yl)methyl]benzyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.157423
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2165751
• LogD (pH = 7.4): -2.9194841
• Log P: 0.14248593
• 摩尔折射率: 83.5623 cm^3
• 极化性: 32.097656 Å^3
• 极化表面积: 77.92 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: 0.24
• LOG S: -3.02
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5