(2S,4S)-4-(4-bromo-3-methylphenoxy)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 47465
• 分子式: C17H22BrNO5
• 平均质量: 400.26428
• 单一同位素质量: 399.06813481
• SMILES: [C@@H]1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O)Oc1ccc(c(c1)C)Br
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(c(c1)C)Br)OC(C)(C)C
• InChI: InChI=1S/C17H22BrNO5/c1-10-7-11(5-6-13(10)18)23-12-8-14(15(20)21)19(9-12)16(22)24-17(2,3)4/h5-7,12,14H,8-9H2,1-4H3,(H,20,21)/t12-,14-/m0/s1
• InChIKey: FGTUZHYOSRKMGX-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-(4-bromo-3-methylphenoxy)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-(4-bromo-3-methylphenoxy)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4S)-4-(4-Bromo-3-methylphenoxy)-1-(tert-butoxycarbonyl)-2-pyrrolidinecarboxylic acid

登记号

• MDL号: MFCD13561323
• PubChem SID: 162052228
• PubChem CID: 56831353

理论计算性质

• Acid pKa: 3.239392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4144714
• LogD (pH = 7.4): 0.21642968
• Log P: 3.6546798
• 摩尔折射率: 91.3012 cm^3
• 极化性: 35.805332 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