(2S,4S)-1-[(tert-butoxy)carbonyl]-4-[(4-chloronaphthalen-1-yl)oxy]pyrrolidine-2-carboxylic acid

• ChemBase编号: 21251
• 分子式: C20H22ClNO5
• 平均质量: 391.84538
• 单一同位素质量: 391.11865049
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1c2c(c(cc1)Cl)cccc2
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(c2c1cccc2)Cl)OC(C)(C)C
• InChI: InChI=1S/C20H22ClNO5/c1-20(2,3)27-19(25)22-11-12(10-16(22)18(23)24)26-17-9-8-15(21)13-6-4-5-7-14(13)17/h4-9,12,16H,10-11H2,1-3H3,(H,23,24)/t12-,16-/m0/s1
• InChIKey: LNRHVNPSWMMGIV-LRDDRELGSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-[(4-chloronaphthalen-1-yl)oxy]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-(tert-butoxycarbonyl)-4-[(4-chloronaphthalen-1-yl)oxy]pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-1-(tert-Butoxycarbonyl)-4-[(4-chloro-1-naphthyl)oxy]-2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD08687084
• PubChem SID: 160984558
• PubChem CID: 26192686

理论计算性质

• Acid pKa: 3.8906207
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3512902
• LogD (pH = 7.4): 0.7476154
• Log P: 3.966027
• 摩尔折射率: 99.8922 cm^3
• 极化性: 40.49671 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false