ethyl (2R,4R)-2-tert-butyl-4-(1H-indol-3-ylmethyl)-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate

• ChemBase编号: 163412
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C([C@]1(N([C@H](OC1=O)C(C)(C)C)C(=O)OCC)C)c1c2c([nH]c1)cccc2
• Canonical SMILES: CCOC(=O)N1[C@H](OC(=O)[C@@]1(C)Cc1c[nH]c2c1cccc2)C(C)(C)C
• InChI: InChI=1S/C20H26N2O4/c1-6-25-18(24)22-16(19(2,3)4)26-17(23)20(22,5)11-13-12-21-15-10-8-7-9-14(13)15/h7-10,12,16,21H,6,11H2,1-5H3/t16-,20-/m1/s1
• InChIKey: CXJSMIAEGAYRJH-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,4R)-2-tert-butyl-4-(1H-indol-3-ylmethyl)-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
• IUPAC传统名: ethyl (2R,4R)-2-tert-butyl-4-(1H-indol-3-ylmethyl)-4-methyl-5-oxo-1,3-oxazolidine-3-carboxylate
• 别名: (2S,4S)-2-(1,1-Dimethylethyl)-4-(1H-indol-3-ylmethyl)-4-methyl-5-oxo-3-oxazolidinecarboxylic Acid Ethyl Ester; (2S,4S)-2-(tert-Butyl)-3-(ethoxycarbonyl)-4-(indol-3-yl-methyl]-4-methyl-1,3-oxazolidin-5-one

登记号

• PubChem SID: 162257547
• PubChem CID: 10066969

理论计算性质

• Acid pKa: 16.141884
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.550316
• LogD (pH = 7.4): 4.550316
• Log P: 4.550316
• 摩尔折射率: 97.3088 cm^3
• 极化性: 39.560917 Å^3
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate
• 外观: White Solid