1-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 677117
• 分子式: C16H21NO4
• 平均质量: 291.34224
• 单一同位素质量: 291.14705816
• SMILES: N1(C(=O)CC(C1)C(=O)O)c1cc(C(CC)(C)C)ccc1O
• Canonical SMILES: CCC(c1ccc(c(c1)N1CC(CC1=O)C(=O)O)O)(C)C
• InChI: InChI=1S/C16H21NO4/c1-4-16(2,3)11-5-6-13(18)12(8-11)17-9-10(15(20)21)7-14(17)19/h5-6,8,10,18H,4,7,9H2,1-3H3,(H,20,21)
• InChIKey: WFTROMNTFVDCRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[2-hydroxy-5-(2-methylbutan-2-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• 别名: 1-[5-(1,1-dimethylpropyl)-2-hydroxyphenyl]-5-oxopyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.053116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9080328
• LogD (pH = 7.4): -0.77295834
• Log P: 2.366737
• 摩尔折射率: 78.2659 cm^3
• 极化性: 30.275215 Å^3
• 极化表面积: 77.84 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: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.24
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4