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

• ChemBase编号: 90957
• 分子式: C17H23NO4
• 平均质量: 305.36882
• 单一同位素质量: 305.16270822
• SMILES: N1(C[C@@H](Cc2ccccc2)[C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(21)18-10-13(14(11-18)15(19)20)9-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14-/m1/s1
• InChIKey: XEXAQXOMAAQNNI-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-benzyl-1-[(tert-butoxy)carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-benzyl-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3R,4R)-4-Benzyl-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid; (3R,4R)-4-Benzylpyrrolidine-3-carboxylic acid, N-BOC protected 97%

登记号

• MDL号: MFCD08056313
• PubChem SID: 162077661
• PubChem CID: 28875777

理论计算性质

• Acid pKa: 4.507946
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7851925
• LogD (pH = 7.4): 0.015564754
• Log P: 2.8181095
• 摩尔折射率: 82.483 cm^3
• 极化性: 32.28496 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