tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate

• ChemBase编号: 162500
• 分子式: C15H21NO3
• 平均质量: 263.33214
• 单一同位素质量: 263.15214354
• SMILES: [C@H](Cc1ccccc1)([C@H]1OC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]([C@H]1OC1)Cc1ccccc1
• InChI: InChI=1S/C15H21NO3/c1-15(2,3)19-14(17)16-12(13-10-18-13)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,16,17)/t12-,13-/m0/s1
• InChIKey: NVPOUMXZERMIJK-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate
• IUPAC传统名: tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate
• 别名: N-[(1S)-1-[(2R)-2-Oxiranyl]-2-phenylethyl]-carbamic Acid 1,1-Dimethylethyl Ester; (2R,3S)-(+)-3-tert-Butoxycarbonylamino-1,2-epoxy-4-phenylbutane; [(1S)-1-((2R)-Oxiranyl)-2-phenylethyl]carbamic Acid tert-Butyl Ester; (2R,3S)-3-(tert-Boc)amino-1,2-epoxy-4-phenylbutane; (2R,3S)-3-(tert-Butoxycarbonyl)amino-1,2-epoxy-4-phenylbutane; tert-butyl N-[(1S)-1-[(2R)-oxiran-2-yl]-2-phenylethyl]carbamate

登记号

• CAS号: 98760-08-8
• MDL号: MFCD00671705
• PubChem SID: 162256635
• PubChem CID: 9813904

理论计算性质

• Acid pKa: 14.284454
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7808065
• LogD (pH = 7.4): 2.7808065
• Log P: 2.7808065
• 摩尔折射率: 72.5743 cm^3
• 极化性: 28.766449 Å^3
• 极化表面积: 50.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: White Crystalline Powder
• 疏水性(logP): 2.794

产品相关信息

• 纯度: 95%; 95+%

详细说明

Toronto Research Chemicals - B618531

Atazanavir intermediate. Enantiomer R.

参考文献

• Vassar, R., et al.: Science, 286, 735 (1999)
• Maillard, M., et al.: J. Med. Chem., 50, 776 (1999)
• Stauffer, S., et al.: Bioorg. Med. Chem. Lett., 17, 1788 (1999)