(2S,4S)-1-[(tert-butoxy)carbonyl]-4-[(1,6-dibromonaphthalen-2-yl)oxy]pyrrolidine-2-carboxylic acid

• ChemBase编号: 47447
• 分子式: C20H21Br2NO5
• 平均质量: 515.19244
• 单一同位素质量: 512.97864678
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc2c(c1Br)ccc(c2)Br
• Canonical SMILES: Brc1ccc2c(c1)ccc(c2Br)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C20H21Br2NO5/c1-20(2,3)28-19(26)23-10-13(9-15(23)18(24)25)27-16-7-4-11-8-12(21)5-6-14(11)17(16)22/h4-8,13,15H,9-10H2,1-3H3,(H,24,25)/t13-,15-/m0/s1
• InChIKey: GIDXRFNAKIDFEL-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-[(1,6-dibromonaphthalen-2-yl)oxy]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-1-(tert-butoxycarbonyl)-4-[(1,6-dibromonaphthalen-2-yl)oxy]pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-1-(tert-Butoxycarbonyl)-4-[(1,6-dibromo-2-naphthyl)oxy]-2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD13561305
• PubChem SID: 162052210
• PubChem CID: 56831326

理论计算性质

• Acid pKa: 3.150819
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5761352
• LogD (pH = 7.4): 1.4457877
• Log P: 4.8994875
• 摩尔折射率: 110.333 cm^3
• 极化性: 44.319492 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: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false