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

• ChemBase编号: 47443
• 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(cc1CCC)Br
• Canonical SMILES: CCCc1cc(Br)ccc1O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C19H26BrNO5/c1-5-6-12-9-13(20)7-8-16(12)25-14-10-15(17(22)23)21(11-14)18(24)26-19(2,3)4/h7-9,14-15H,5-6,10-11H2,1-4H3,(H,22,23)/t14-,15-/m0/s1
• InChIKey: ILMHEIHIVWDSAK-GJZGRUSLSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD13561301
• PubChem SID: 162052206
• PubChem CID: 56831320

理论计算性质

• Acid pKa: 3.2337198
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2982588
• LogD (pH = 7.4): 1.1044981
• Log P: 4.543817
• 摩尔折射率: 100.5032 cm^3
• 极化性: 39.438007 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 7
• 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