uspto-grants-1987_02 · 10.6084/m9.figshare.5104873.v1 · US04640915
查看![4-nitrobenzyl (5R,6R)-6-[1-methyl-1-(4-nitrobenzyloxycarbonyloxy)ethyl]-3-(1-methyl-1H-tetrazol-5-ylthio)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate 分子结构式](/api/mol/86741291/svg/360x280.svg)
HCID86741291
4-nitrobenzyl (5R,6R)-6-[1-methyl-1-(4-nitrobenzyloxycarbonyloxy)ethyl]-3-(1-methyl-1H-tetrazol-5-ylthio)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
(4-nitrophenyl)methyl (5R,6R)-3-(1-methyltetrazol-5-yl)sulfanyl-6-[2-[(4-nitrophenyl)methoxycarbonyloxy]propan-2-yl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
C27H25N7O10S639.6 g/mol
IDENTITY
结构与身份
- 标准SMILES
- Cn1nnnc1SC1=C(C(=O)OCc2ccc([N+](=O)[O-])cc2)N2C(=O)[C@@H](C(C)(C)OC(=O)OCc3ccc([N+](=O)[O-])cc3)[C@H]2C1
- InChIKey
- VCNCJTMUFWCTHX-CTNGQTDRSA-N
- 分子式
- C27H25N7O10S
- 平均分子量
- 639.6 g/mol
- 单同位素质量
- 639.13836119
COMPUTED
结构计算性质
- XLogP
- 3.4
- 极性表面积
- 243 Ų
- 氢键供体
- 0
- 氢键受体
- 14
- 可旋转键
- 12
- 重原子
- 45
- 形式电荷
- 0
- 复杂度
- 1,210
ALIASES
名称与别名
VCNCJTMUFWCTHX-CTNGQTDRSA-N4-nitrobenzyl (5R,6R)-6-[1-methyl-1-(4-nitrobenzyloxycarbonyloxy)ethyl]-3-(1-methyl-1H-tetrazol-5-ylthio)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
REACTIONS
参与反应
uspto-grants-1987_02 · 10.6084/m9.figshare.5104873.v1 · US04640915
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