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

• ChemBase编号: 122752
• 分子式: C11H11F2NO3S
• 平均质量: 275.2717464
• 单一同位素质量: 275.04277066
• SMILES: N1[C@H](C(=O)O)CSC1c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)C1SC[C@H](N1)C(=O)O)F
• InChI: InChI=1S/C11H11F2NO3S/c12-11(13)17-7-3-1-2-6(4-7)9-14-8(5-18-9)10(15)16/h1-4,8-9,11,14H,5H2,(H,15,16)/t8-,9?/m0/s1
• InChIKey: MKELJKCVNKLGPM-IENPIDJESA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162217105
• PubChem CID: 17571656

理论计算性质

• Acid pKa: 2.797593
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24295013
• LogD (pH = 7.4): -0.48183167
• Log P: 0.2644842
• 摩尔折射率: 61.7435 cm^3
• 极化性: 24.196932 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