HCID69587764

2-[3-Ethyl-4-(2-nitrobenzenesulfonyl)-2-oxo-piperazin-1-yl]-3-naphthalen-2-yl-propionic acid methyl ester

methyl 2-[3-ethyl-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]-3-naphthalen-2-ylpropanoate

C26H27N3O7S525.6 g/mol

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IDENTITY

结构与身份

标准SMILES: CCC1C(=O)N(C(Cc2ccc3ccccc3c2)C(=O)OC)CCN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: BNNRZLIEVUALHH-UHFFFAOYSA-N
分子式: C26H27N3O7S
平均分子量: 525.6 g/mol
单同位素质量: 525.15697138

COMPUTED

结构计算性质

已同步

XLogP: 4.3
极性表面积: 138 Å²
氢键供体: 0
氢键受体: 8
可旋转键: 8
重原子: 37
形式电荷: 0
复杂度: 947

ALIASES

名称与别名

共 4 条

SCHEMBL5844830BNNRZLIEVUALHH-UHFFFAOYSA-N2-[3-ethyl-4-(2-nitrobenzenesulfonyl)-2-oxo-piperazin-1-yl]-3-naphthalen-2-yl-propionic acid methyl ester2-[3-ethyl-4-(2-nitrobenzenesulfonyl)-2-oxo-piperazin-1yl]-3-naphthalen-2-yl-propionic acid methyl ester

REACTIONS

参与反应

3 条

uspto-grants-2006_11 · 10.6084/m9.figshare.5104873.v1 · US07132539B2

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uspto-grants-2006_11 · 10.6084/m9.figshare.5104873.v1 · US07132539B2

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Training data from https://doi.org/10.1039/C8SC04228D (1/10) · 10.1039/C8SC04228D

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