1-(diphenylmethyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 123032
• 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)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H17NO3/c20-16-11-15(18(21)22)12-19(16)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,21,22)
• InChIKey: LXKWYTKIUHCPEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-(diphenylmethyl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid

登记号

• PubChem SID: 162217385
• PubChem CID: 4533984

理论计算性质

• Acid pKa: 4.3791237
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3805541
• LogD (pH = 7.4): -0.3725758
• Log P: 2.5314322
• 摩尔折射率: 82.1359 cm^3
• 极化性: 31.953276 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