1-[3-(3,4-difluorophenyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 263100
• 分子式: C14H15F2NO4
• 平均质量: 299.2700064
• 单一同位素质量: 299.09691441
• SMILES: N1(C(C(=O)O)CC(C1)O)C(=O)CCc1cc(c(cc1)F)F
• Canonical SMILES: OC1CN(C(C1)C(=O)O)C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C14H15F2NO4/c15-10-3-1-8(5-11(10)16)2-4-13(19)17-7-9(18)6-12(17)14(20)21/h1,3,5,9,12,18H,2,4,6-7H2,(H,20,21)
• InChIKey: SLXNPTKARGECMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
• 别名: 1-[3-(3,4-difluorophenyl)propanoyl]-4-hydroxypyrrolidine-2-carboxylic acid

登记号

• MDL号: MFCD13195970
• PubChem SID: 164319010
• PubChem CID: 43171350

理论计算性质

• Acid pKa: 3.4319878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1275549
• LogD (pH = 7.4): -2.4651942
• Log P: 0.9294156
• 摩尔折射率: 68.7038 cm^3
• 极化性: 26.26863 Å^3
• 极化表面积: 77.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.064

产品相关信息

• 纯度: 95%