1-[(benzyloxy)carbonyl]-3-(carboxymethyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 237322
• 分子式: C15H17NO6
• 平均质量: 307.29858
• 单一同位素质量: 307.10558727
• SMILES: C1(CN(C(=O)OCc2ccccc2)CC1)(C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC1(CCN(C1)C(=O)OCc1ccccc1)C(=O)O
• InChI: InChI=1S/C15H17NO6/c17-12(18)8-15(13(19)20)6-7-16(10-15)14(21)22-9-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,17,18)(H,19,20)
• InChIKey: ZCDXXFAQLUCRLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(benzyloxy)carbonyl]-3-(carboxymethyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: 1-[(benzyloxy)carbonyl]-3-(carboxymethyl)pyrrolidine-3-carboxylic acid
• 别名: 1-[(benzyloxy)carbonyl]-3-(carboxymethyl)pyrrolidine-3-carboxylic acid

登记号

• MDL号: MFCD22369932
• PubChem SID: 164293232
• PubChem CID: 71755909

理论计算性质

• Acid pKa: 3.8190777
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.88889945
• LogD (pH = 7.4): -4.1601176
• Log P: 1.2256187
• 摩尔折射率: 74.8898 cm^3
• 极化性: 29.232803 Å^3
• 极化表面积: 104.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169 - 171°C
• 疏水性(logP): 2.13

产品相关信息

• 纯度: 95%