1-[2-(4-ethylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 263069
• 分子式: C15H19NO5
• 平均质量: 293.31506
• 单一同位素质量: 293.12632271
• SMILES: N1(C(C(=O)O)CC(C1)O)C(=O)COc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)OCC(=O)N1CC(CC1C(=O)O)O
• InChI: InChI=1S/C15H19NO5/c1-2-10-3-5-12(6-4-10)21-9-14(18)16-8-11(17)7-13(16)15(19)20/h3-6,11,13,17H,2,7-9H2,1H3,(H,19,20)
• InChIKey: DURUOLSKSKPYCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-ethylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: 1-[2-(4-ethylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
• 别名: 1-[2-(4-ethylphenoxy)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

登记号

• MDL号: MFCD13195958
• PubChem SID: 164318979
• PubChem CID: 43356973

理论计算性质

• Acid pKa: 3.5564606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.097336
• LogD (pH = 7.4): -2.5177457
• Log P: 0.8399969
• 摩尔折射率: 74.5524 cm^3
• 极化性: 29.18427 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.964

产品相关信息

• 纯度: 95%