(2S,4S)-1-[(tert-butoxy)carbonyl]-4-(3-acetamidophenoxy)pyrrolidine-2-carboxylic acid

• ChemBase编号: 21216
• 分子式: C18H24N2O6
• 平均质量: 364.39296
• 单一同位素质量: 364.1634365
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C18H24N2O6/c1-11(21)19-12-6-5-7-13(8-12)25-14-9-15(16(22)23)20(10-14)17(24)26-18(2,3)4/h5-8,14-15H,9-10H2,1-4H3,(H,19,21)(H,22,23)/t14-,15-/m0/s1
• InChIKey: CWSXGJMVGLXKHU-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-(3-acetamidophenoxy)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-(tert-butoxycarbonyl)-4-(3-acetamidophenoxy)pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-4-[3-(Acetylamino)phenoxy]-1-(tert-butoxycarbonyl)-2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD08686765
• PubChem SID: 160984523
• PubChem CID: 26192615

理论计算性质

• Acid pKa: 3.6610909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22617461
• LogD (pH = 7.4): -1.7105166
• Log P: 1.610216
• 摩尔折射率: 93.5002 cm^3
• 极化性: 36.08607 Å^3
• 极化表面积: 105.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false