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

• ChemBase编号: 47451
• 分子式: C19H26BrNO5
• 平均质量: 428.31744
• 单一同位素质量: 427.09943494
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(cc1C(C)C)Br
• Canonical SMILES: Brc1ccc(c(c1)C(C)C)O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C19H26BrNO5/c1-11(2)14-8-12(20)6-7-16(14)25-13-9-15(17(22)23)21(10-13)18(24)26-19(3,4)5/h6-8,11,13,15H,9-10H2,1-5H3,(H,22,23)/t13-,15-/m0/s1
• InChIKey: KKIJMLQPWXFSQA-ZFWWWQNUSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[4-bromo-2-(propan-2-yl)phenoxy]-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-(4-bromo-2-isopropylphenoxy)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-4-(4-Bromo-2-isopropylphenoxy)-1-(tert-butoxycarbonyl)-2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD13561309
• PubChem SID: 162052214
• PubChem CID: 56831332

理论计算性质

• Acid pKa: 3.353773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.254558
• LogD (pH = 7.4): 0.972124
• Log P: 4.3862677
• 摩尔折射率: 100.4508 cm^3
• 极化性: 39.437412 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