(2R,3S,5S)-1-[(benzyloxy)carbonyl]-5-[(tert-butoxy)carbonyl]-5-(2-methylpropyl)-2-(thiophen-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 280871
• 分子式: C26H33NO6S
• 平均质量: 487.60832
• 单一同位素质量: 487.20285878
• SMILES: N1([C@](C(=O)OC(C)(C)C)(C[C@@H]([C@@H]1c1sccc1)C(=O)O)CC(C)C)C(=O)OCc1ccccc1
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C(=O)OCc1ccccc1)c1cccs1)C(=O)O)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C26H33NO6S/c1-17(2)14-26(23(30)33-25(3,4)5)15-19(22(28)29)21(20-12-9-13-34-20)27(26)24(31)32-16-18-10-7-6-8-11-18/h6-13,17,19,21H,14-16H2,1-5H3,(H,28,29)/t19-,21+,26-/m0/s1
• InChIKey: QRIIXUGYDMKDTN-UTAZYMRLSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,5S)-1-[(benzyloxy)carbonyl]-5-[(tert-butoxy)carbonyl]-5-(2-methylpropyl)-2-(thiophen-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (2R,3S,5S)-1-[(benzyloxy)carbonyl]-5-(tert-butoxycarbonyl)-5-(2-methylpropyl)-2-(thiophen-2-yl)pyrrolidine-3-carboxylic acid
• 别名: 1,2,4-pyrrolidinetricarboxylic acid, 2-(2-methylpropyl)-5-(2-thienyl)-, 2-(1,1-dimethylethyl) 1-(phenylmethyl) ester, (2S,4S,5R)-

登记号

• MDL号: MFCD09971726
• PubChem SID: 180666402
• PubChem CID: 25324671

理论计算性质

• Acid pKa: 4.7391396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.989488
• LogD (pH = 7.4): 3.2123828
• Log P: 5.8190684
• 摩尔折射率: 128.0866 cm^3
• 极化性: 50.528008 Å^3
• 极化表面积: 93.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.564

产品相关信息

• 纯度: 95%