1-[2-(2,5-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 737554
• 分子式: C15H19NO3
• 平均质量: 261.31626
• 单一同位素质量: 261.13649347
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1CCN1CC(CC1=O)C(=O)O)C
• InChI: InChI=1S/C15H19NO3/c1-10-3-4-11(2)12(7-10)5-6-16-9-13(15(18)19)8-14(16)17/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,19)
• InChIKey: XADRTZIQZPGUCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,5-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[2-(2,5-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[2-(2,5-dimethylphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3423276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87766105
• LogD (pH = 7.4): -0.8690806
• Log P: 2.0626957
• 摩尔折射率: 72.6905 cm^3
• 极化性: 27.74689 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: 2.94
• LOG S: -3.62
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 4