Setrobuvir
HIT212713659
sdf文件结构编辑类似物检索
HIT ID: HIT212713659
Cas No: 1071517-39-9
分子式: C25H25FN4O6S2
分子量: 560.62
常用名: Setrobuvir
氢键受体数 (HBA): 8
氢键供体数 (HBD): 3
LogP: 0.7772165
IUPAC: N-{3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.0^{2,7}]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl}methanesulfonamide
IUPAC: N-{3-[(1R,2S,7R,8S)-3-[(4-fluorophenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[6.2.1.0^{2,7}]undec-5-en-5-yl]-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-7-yl}methanesulfonamide
SMILES: [H][C@@]12CC[C@@]([H])(C1)[C@@]1([H])C(O)=C(C(=O)N(Cc3ccc(F)cc3)[C@@]21[H])C1=NS(=O)(=O)c2cc(NS(C)(=O)=O)ccc2N1 |c:11,t:29|
SMILES: [H][C@@]12CC[C@@]([H])(C1)[C@@]1([H])C(O)=C(C(=O)N(Cc3ccc(F)cc3)[C@@]21[H])C1=NS(=O)(=O)c2cc(NS(C)(=O)=O)ccc2N1 |c:11,t:29|
InChI key: DEKOYVOWOVJMPM-RLHIPHHXSA-N
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