HCID67975442

2,2,2-trichloroethyl 3-[3-carbamoyl-8-(methylsulfanyl)-1H-pyrazolo[4,3-h]quinazolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

2,2,2-trichloroethyl 3-(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H21Cl3N6O3S543.9 g/mol

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IDENTITY

结构与身份

标准SMILES: CSc1ncc2ccc3c(C(N)=O)nn(C4CC5CCC(C4)N5C(=O)OCC(Cl)(Cl)Cl)c3c2n1
InChIKey: MWYLEVLIYIDSPM-UHFFFAOYSA-N
分子式: C21H21Cl3N6O3S
平均分子量: 543.9 g/mol
单同位素质量: 542.046143

COMPUTED

结构计算性质

已同步

XLogP: 4.1
极性表面积: 142 Å²
氢键供体: 1
氢键受体: 7
可旋转键: 5
重原子: 34
形式电荷: 0
复杂度: 792

ALIASES

名称与别名

共 3 条

SCHEMBL9940576MWYLEVLIYIDSPM-UHFFFAOYSA-N2,2,2-trichloroethyl 3-[3-carbamoyl-8-(methylsulfanyl)-1H-pyrazolo[4,3-h]quinazolin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

REACTIONS