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

• ChemBase编号: 47445
• 分子式: C20H21Cl2NO5
• 平均质量: 426.29044
• 单一同位素质量: 425.07967814
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1c(cc(c2c1cccc2)Cl)Cl
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1c(Cl)cc(c2c1cccc2)Cl)OC(C)(C)C
• InChI: InChI=1S/C20H21Cl2NO5/c1-20(2,3)28-19(26)23-10-11(8-16(23)18(24)25)27-17-13-7-5-4-6-12(13)14(21)9-15(17)22/h4-7,9,11,16H,8,10H2,1-3H3,(H,24,25)/t11-,16-/m0/s1
• InChIKey: APZYWVDLJFFBLY-ZBEGNZNMSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13561303
• PubChem SID: 162052208
• PubChem CID: 56831323

理论计算性质

• Acid pKa: 3.8072228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.874852
• LogD (pH = 7.4): 1.3110211
• Log P: 4.5700717
• 摩尔折射率: 104.697 cm^3
• 极化性: 42.428883 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