(2S)-2-[(benzyloxy)carbonyl]-1-hydroxypyrrolidine-2-carboxylic acid

• ChemBase编号: 108150
• 分子式: C13H15NO5
• 平均质量: 265.2619
• 单一同位素质量: 265.09502259
• SMILES: ON1CCC[C@]1(C(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: ON1CCC[C@]1(C(=O)O)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO5/c15-11(16)13(7-4-8-14(13)18)12(17)19-9-10-5-2-1-3-6-10/h1-3,5-6,18H,4,7-9H2,(H,15,16)/t13-/m0/s1
• InChIKey: QUEZOTQTJWELAF-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(benzyloxy)carbonyl]-1-hydroxypyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-2-[(benzyloxy)carbonyl]-1-hydroxypyrrolidine-2-carboxylic acid
• 别名: CARBOBENZOXYHYDROXY-L-PROLINE

登记号

• PubChem SID: 162106113
• PubChem CID: 25021379

理论计算性质

• Acid pKa: 3.6854446
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5631707
• LogD (pH = 7.4): -2.0615814
• Log P: 1.2496977
• 摩尔折射率: 65.4101 cm^3
• 极化性: 25.984592 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

详细说明

MP Biomedicals - 05206245

MP Biomedicals Rare Chemical collection