(2R,4R)-4-[(4-bromophenyl)methyl]-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 806308
• 分子式: C17H22BrNO4
• 平均质量: 384.26488
• 单一同位素质量: 383.07322019
• SMILES: N1(C[C@@H](C[C@@H]1C(=O)O)Cc1ccc(cc1)Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1ccc(cc1)C[C@@H]1C[C@@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C17H22BrNO4/c1-17(2,3)23-16(22)19-10-12(9-14(19)15(20)21)8-11-4-6-13(18)7-5-11/h4-7,12,14H,8-10H2,1-3H3,(H,20,21)/t12-,14-/m1/s1
• InChIKey: QZQORNWXNRXMOS-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,4R)-4-[(4-bromophenyl)methyl]-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2R,4R)-4-[(4-bromophenyl)methyl]-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• 别名: (4R)-1-BOC-4-(4-BROMOBENZYL)-D-PROLINE

理论计算性质

• Acid pKa: 3.3866937
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.797857
• LogD (pH = 7.4): 0.49190912
• Log P: 3.8981497
• 摩尔折射率: 89.8498 cm^3
• 极化性: 35.131073 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%