(4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase编号: 122677
• 分子式: C12H15NO5S
• 平均质量: 285.3162
• 单一同位素质量: 285.06709359
• SMILES: N1[C@H](C(=O)O)CSC1c1cc(c(c(c1)OC)O)OC
• Canonical SMILES: COc1cc(cc(c1O)OC)C1SC[C@H](N1)C(=O)O
• InChI: InChI=1S/C12H15NO5S/c1-17-8-3-6(4-9(18-2)10(8)14)11-13-7(5-19-11)12(15)16/h3-4,7,11,13-14H,5H2,1-2H3,(H,15,16)/t7-,11?/m0/s1
• InChIKey: RZIREYLLBTUPAS-RGENBBCFSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• IUPAC传统名: (4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)-1,3-thiazolidine-4-carboxylic acid
• 别名: (4R)-2-(4-hydroxy-3,5-dimethoxyphenyl)thiazolidine-4-carboxylic acid

登记号

• PubChem SID: 162217030
• PubChem CID: 17571628

理论计算性质

• Acid pKa: 2.408647
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.2298523
• LogD (pH = 7.4): -2.0153873
• Log P: -1.1916468
• 摩尔折射率: 70.1787 cm^3
• 极化性: 27.79448 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true