(4R)-2-[2-(trifluoromethoxy)phenyl]-1,3-thiazolidine-4-carboxylic acid

• ChemBase编号: 122810
• 分子式: C11H10F3NO3S
• 平均质量: 293.2622096
• 单一同位素质量: 293.03334885
• SMILES: C1(N[C@H](C(=O)O)CS1)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: OC(=O)[C@@H]1CSC(N1)c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C11H10F3NO3S/c12-11(13,14)18-8-4-2-1-3-6(8)9-15-7(5-19-9)10(16)17/h1-4,7,9,15H,5H2,(H,16,17)/t7-,9?/m0/s1
• InChIKey: HRJWRKHYLMJACA-JAVCKPHESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217163
• PubChem CID: 42648451

理论计算性质

• Acid pKa: 2.682744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.98851055
• LogD (pH = 7.4): 0.009010691
• Log P: 1.0626469
• 摩尔折射率: 58.3417 cm^3
• 极化性: 24.078852 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true