(4R)-2-(2,3,4-trifluorophenyl)-1,3-thiazolidine-4-carboxylic acid

• ChemBase编号: 122679
• 分子式: C10H8F3NO2S
• 平均质量: 263.2362296
• 单一同位素质量: 263.02278416
• SMILES: c1(C2N[C@H](C(=O)O)CS2)c(c(c(cc1)F)F)F
• Canonical SMILES: OC(=O)[C@@H]1CSC(N1)c1ccc(c(c1F)F)F
• InChI: InChI=1S/C10H8F3NO2S/c11-5-2-1-4(7(12)8(5)13)9-14-6(3-17-9)10(15)16/h1-2,6,9,14H,3H2,(H,15,16)/t6-,9?/m0/s1
• InChIKey: OWSQVKZOOHZWPY-AADKRJSRSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217032
• PubChem CID: 17571630

理论计算性质

• Acid pKa: 2.0918896
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2141117
• LogD (pH = 7.4): -1.1888679
• Log P: -0.012932882
• 摩尔折射率: 55.9206 cm^3
• 极化性: 21.410215 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true