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

• ChemBase编号: 122716
• 分子式: C11H10F3NO2S
• 平均质量: 277.2628096
• 单一同位素质量: 277.03843423
• SMILES: N1[C@H](C(=O)O)CSC1c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)[C@@H]1CSC(N1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H10F3NO2S/c12-11(13,14)7-3-1-6(2-4-7)9-15-8(5-18-9)10(16)17/h1-4,8-9,15H,5H2,(H,16,17)/t8-,9?/m0/s1
• InChIKey: IYXKNSQXIDNVDV-IENPIDJESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217069
• PubChem CID: 391846

理论计算性质

• Acid pKa: 2.779666
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32970342
• LogD (pH = 7.4): -0.3670479
• Log P: 0.34926954
• 摩尔折射率: 61.2451 cm^3
• 极化性: 23.295565 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true