1-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 742786
• 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)c1ccc(cc1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCc1ccc(cc1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C17H20N2O4/c20-15(18-13-4-5-13)8-3-11-1-6-14(7-2-11)19-10-12(17(22)23)9-16(19)21/h1-2,6-7,12-13H,3-5,8-10H2,(H,18,20)(H,22,23)
• InChIKey: HACUBXQNEHRWKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-{4-[3-(cyclopropylamino)-3-oxopropyl]phenyl}-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0499134
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.81633264
• LogD (pH = 7.4): -2.4844534
• Log P: 0.6452921
• 摩尔折射率: 82.8568 cm^3
• 极化性: 32.090446 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.32
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 6