(4-nitrophenyl)methyl (4R,5R,6S)-3-[(diphenoxyphosphoryl)oxy]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

• ChemBase编号: 175199
• 分子式: C29H27N2O10P
• 平均质量: 594.505841
• 单一同位素质量: 594.1403317
• SMILES: [C@H]12[C@H](C(=C(N1C(=O)[C@@H]2[C@H](O)C)C(=O)OCc1ccc(cc1)[N+](=O)[O-])OP(=O)(Oc1ccccc1)Oc1ccccc1)C
• Canonical SMILES: C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)OCc1ccc(cc1)[N+](=O)[O-])OP(=O)(Oc1ccccc1)Oc1ccccc1)O
• InChI: InChI=1S/C29H27N2O10P/c1-18-25-24(19(2)32)28(33)30(25)26(29(34)38-17-20-13-15-21(16-14-20)31(35)36)27(18)41-42(37,39-22-9-5-3-6-10-22)40-23-11-7-4-8-12-23/h3-16,18-19,24-25,32H,17H2,1-2H3/t18-,19-,24-,25-/m1/s1
• InChIKey: STULDTCHQXVRIX-PIYXRGFCSA-N

名称和登记号

名称

• IUPAC标准名: (4-nitrophenyl)methyl (4R,5R,6S)-3-[(diphenoxyphosphoryl)oxy]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• IUPAC传统名: (4-nitrophenyl)methyl (4R,5R,6S)-3-[(diphenoxyphosphoryl)oxy]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
• 别名: (4R,5R,6S)-3-[(Diphenoxyphosphinyl)oxy]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic Acid (4-Nitrophenyl)methyl Ester; 4-Nitrobenzyl (4R,5S,6S)-3-[(Diphenylphosphono)oxy]-6-[(R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate; beta-Methyl vinyl phosphate

登记号

• CAS号: 90776-59-3
• PubChem SID: 164231109
• PubChem CID: 10304013

理论计算性质

• Acid pKa: 14.997331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0510654
• LogD (pH = 7.4): 4.0510654
• Log P: 4.0510654
• 摩尔折射率: 149.2912 cm^3
• 极化性: 57.97547 Å^3
• 极化表面积: 154.74 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 129-131°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere

产品相关信息

• 纯度: 95+%

参考文献

• Sunagawa, M., et al.: J. Antibiot., 43, 519 (1990)
• Wiseman, L., et al.: Drugs, 50, 73 (1990)
• Blumer, J., et al.: Int. J. Antimicrob. Agents, 8, 73 (1990)