HCID69223647

4-{4-[2-(4-Methanesulfonyl-phenyl)-1-methyl-ethylamino]-butyl}-5-oxo-[1,4]diazepane-1-carboxylic acid tert-butyl ester

tert-butyl 4-[4-[1-(4-methylsulfonylphenyl)propan-2-ylamino]butyl]-5-oxo-1,4-diazepane-1-carboxylate

C24H39N3O5S481.7 g/mol

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IDENTITY

结构与身份

标准SMILES: CC(Cc1ccc(S(C)(=O)=O)cc1)NCCCCN1CCN(C(=O)OC(C)(C)C)CCC1=O
InChIKey: JBWYDDMTNLKEDG-UHFFFAOYSA-N
分子式: C24H39N3O5S
平均分子量: 481.7 g/mol
单同位素质量: 481.26104253

COMPUTED

结构计算性质

已同步

XLogP: 2.2
极性表面积: 104 Å²
氢键供体: 1
氢键受体: 6
可旋转键: 11
重原子: 33
形式电荷: 0
复杂度: 736

ALIASES

名称与别名

共 3 条

SCHEMBL4870341JBWYDDMTNLKEDG-UHFFFAOYSA-N4-{4-[2-(4-methanesulfonyl-phenyl)-1-methyl-ethylamino]-butyl}-5-oxo-[1,4]diazepane-1-carboxylic acid tert-butyl ester

REACTIONS