5-oxo-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 587412
• 分子式: C18H17NO3
• 平均质量: 295.33248
• 单一同位素质量: 295.12084341
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1c(c2ccccc2)cccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C18H17NO3/c20-17-10-15(18(21)22)12-19(17)11-14-8-4-5-9-16(14)13-6-2-1-3-7-13/h1-9,15H,10-12H2,(H,21,22)
• InChIKey: BDEHUGNCLUVHLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: 5-oxo-1-[(2-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
• 别名: 1-(biphenyl-2-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4263525
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2870972
• LogD (pH = 7.4): -0.47313124
• Log P: 2.3944173
• 摩尔折射率: 82.9893 cm^3
• 极化性: 33.312496 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.9
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4