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

• ChemBase编号: 280872
• 分子式: C25H32N2O6S
• 平均质量: 488.59638
• 单一同位素质量: 488.19810775
• SMILES: N1([C@](C(=O)OC(C)(C)C)(C[C@@H]([C@@H]1c1scnc1)C(=O)O)CC(C)C)C(=O)OCc1ccccc1
• Canonical SMILES: CC(C[C@]1(C[C@@H]([C@@H](N1C(=O)OCc1ccccc1)c1cncs1)C(=O)O)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H32N2O6S/c1-16(2)11-25(22(30)33-24(3,4)5)12-18(21(28)29)20(19-13-26-15-34-19)27(25)23(31)32-14-17-9-7-6-8-10-17/h6-10,13,15-16,18,20H,11-12,14H2,1-5H3,(H,28,29)/t18-,20+,25-/m0/s1
• InChIKey: ZCIDAGLTQQARSC-NNPDTBDGSA-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-(1,3-thiazol-5-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (2R,3S,5S)-1-[(benzyloxy)carbonyl]-5-(tert-butoxycarbonyl)-5-(2-methylpropyl)-2-(1,3-thiazol-5-yl)pyrrolidine-3-carboxylic acid
• 别名: 1,2,4-pyrrolidinetricarboxylic acid, 2-(2-methylpropyl)-5-(5-thiazolyl)-, 2-(1,1-dimethylethyl) 1-(phenylmethyl) ester, (2S,4S,5R)-

登记号

• MDL号: MFCD09971727
• PubChem SID: 180666403
• PubChem CID: 25324674

理论计算性质

• Acid pKa: 4.4662647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.6216989
• LogD (pH = 7.4): 1.857166
• Log P: 4.6662593
• 摩尔折射率: 126.1892 cm^3
• 极化性: 49.68216 Å^3
• 极化表面积: 106.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 5.262

产品相关信息

• 纯度: 95%