5-oxo-1-[3-(2-phenylacetamido)phenyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 369865
• 分子式: C19H18N2O4
• 平均质量: 338.35722
• 单一同位素质量: 338.12665707
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(NC(=O)Cc2ccccc2)ccc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1cccc(c1)N1CC(CC1=O)C(=O)O
• InChI: InChI=1S/C19H18N2O4/c22-17(9-13-5-2-1-3-6-13)20-15-7-4-8-16(11-15)21-12-14(19(24)25)10-18(21)23/h1-8,11,14H,9-10,12H2,(H,20,22)(H,24,25)
• InChIKey: UGCCCONACBZJOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[3-(2-phenylacetamido)phenyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-[3-(2-phenylacetamido)phenyl]pyrrolidine-3-carboxylic acid
• 别名: 5-oxo-1-{3-[(phenylacetyl)amino]phenyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7595973
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.01150189
• LogD (pH = 7.4): -1.5277449
• Log P: 1.7527274
• 摩尔折射率: 92.603 cm^3
• 极化性: 35.005623 Å^3
• 极化表面积: 86.71 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: 2
• Log P: 2.28
• LOG S: -3.61
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5