3-(difluoromethyl)-3-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 244052
• 分子式: C6H9F2NO3
• 平均质量: 181.1373664
• 单一同位素质量: 181.05504959
• SMILES: OC(=O)C1NCCC1(O)C(F)F
• Canonical SMILES: OC(=O)C1NCCC1(O)C(F)F
• InChI: InChI=1S/C6H9F2NO3/c7-5(8)6(12)1-2-9-3(6)4(10)11/h3,5,9,12H,1-2H2,(H,10,11)
• InChIKey: LORXVIBGDGJIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(difluoromethyl)-3-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: 3-(difluoromethyl)-3-hydroxypyrrolidine-2-carboxylic acid
• 别名: 3-(difluoromethyl)-3-hydroxypyrrolidine-2-carboxylic acid

登记号

• MDL号: MFCD22628433
• PubChem SID: 164299962
• PubChem CID: 71757400

理论计算性质

• Acid pKa: 1.4368334
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3261964
• LogD (pH = 7.4): -3.3273165
• Log P: -3.326207
• 摩尔折射率: 33.8322 cm^3
• 极化性: 13.591798 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.848

产品相关信息

• 纯度: null%