(3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase编号: 4710
• 分子式: C11H11NO4
• 平均质量: 221.20934
• 单一同位素质量: 221.06880784
• SMILES: O=C1C[C@@H](CN1c1c(O)cccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@H]1CC(=O)N(C1)c1ccccc1O
• InChI: InChI=1S/C11H11NO4/c13-9-4-2-1-3-8(9)12-6-7(11(15)16)5-10(12)14/h1-4,7,13H,5-6H2,(H,15,16)/t7-/m0/s1
• InChIKey: FPQOSKXLHCTVED-ZETCQYMHSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
• 别名: (3S)-1-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

登记号

• PubChem SID: 160968142; 99443528
• PubChem CID: 756618

理论计算性质

JChem

• Acid pKa: 3.8166292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3092779
• LogD (pH = 7.4): -2.8976433
• Log P: 0.37711188
• 摩尔折射率: 54.999 cm^3
• 极化性: 21.201406 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.72
• LOG S: -1.15
• 溶解度: 1.58e+01 g/l

详细说明

DrugBank - DB07057

Drug information: experimental