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

• ChemBase编号: 47471
• 分子式: C22H24BrNO5
• 平均质量: 462.33366
• 单一同位素质量: 461.08378487
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1c1ccccc1)Br
• Canonical SMILES: Brc1ccc(c(c1)c1ccccc1)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C22H24BrNO5/c1-22(2,3)29-21(27)24-13-16(12-18(24)20(25)26)28-19-10-9-15(23)11-17(19)14-7-5-4-6-8-14/h4-11,16,18H,12-13H2,1-3H3,(H,25,26)/t16-,18-/m0/s1
• InChIKey: KCMUWRSJGZGCRP-WMZOPIPTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-bromo-2-phenylphenoxy)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-(4-bromo-2-phenylphenoxy)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-4-[(5-Bromo[1,1'-biphenyl]-2-yl)oxy]-1-(tert-butoxycarbonyl)-2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD13561329
• PubChem SID: 162052234
• PubChem CID: 56831362

理论计算性质

• Acid pKa: 3.3287826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.632977
• LogD (pH = 7.4): 1.3686398
• Log P: 4.7884836
• 摩尔折射率: 111.3962 cm^3
• 极化性: 44.794617 Å^3
• 极化表面积: 76.07 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