(3R,4S)-1-[(tert-butoxy)carbonyl]-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 76092
• 分子式: C16H20ClNO4
• 平均质量: 325.7873
• 单一同位素质量: 325.10808581
• SMILES: N1(C(=O)OC(C)(C)C)C[C@H](C(=O)O)[C@H](C1)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)[C@H]1CN(C[C@@H]1c1ccc(cc1)Cl)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20ClNO4/c1-16(2,3)22-15(21)18-8-12(13(9-18)14(19)20)10-4-6-11(17)7-5-10/h4-7,12-13H,8-9H2,1-3H3,(H,19,20)/t12-,13+/m1/s1
• InChIKey: NSBYJYHHDUOADW-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(tert-butoxy)carbonyl]-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3R,4S)-1-(tert-butoxycarbonyl)-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
• 别名: 1-[(tert-Butyl)oxycarbonyl]-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid

登记号

• MDL号: MFCD02089477
• PubChem SID: 162041009
• PubChem CID: 44828615

理论计算性质

• Acid pKa: 4.2706532
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7255243
• LogD (pH = 7.4): -0.0065776417
• Log P: 2.9775856
• 摩尔折射率: 82.6868 cm^3
• 极化性: 32.35834 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true