(2R,4S,4aS)-11-fluoro-8-(2-(2-methoxyethylamino)pyrimidin-4-yl)-2,4-dimethyl-2,4,4a,6-tetrahydro-1H,1'H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione (HCID 67433042)

基本情報

標準SMILES: COCCNc1nccc(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)[C@H]2[C@H](C)O[C@H](C)CN42)n1
InChIKey: LLXAFYKXFAACNG-XAAFQQQXSA-N
分子式: C25H26FN7O6
平均分子量: 539.5 g/mol
単同位体質量: 539.19285974

名称と識別子

優先名称: (2R,4S,4aS)-11-fluoro-8-(2-(2-methoxyethylamino)pyrimidin-4-yl)-2,4-dimethyl-2,4,4a,6-tetrahydro-1H,1'H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione
IUPAC: (4'R,6'S,7'S)-17'-fluoro-13'-[2-(2-methoxyethylamino)pyrimidin-4-yl]-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

名称と別名

SCHEMBL2507291CHEMBL3663207LLXAFYKXFAACNG-XAAFQQQXSA-NBDBM160037US9040528, 170(2R,4S,4aS)-11-fluoro-8-(2-(2-methoxyethylamino)pyrimidin-4-yl)-2,4-dimethyl-2,4,4a,6-tetrahydro-1H,1'H-spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5,5'-pyrimidine]-2',4',6'(3'H)-trione

データベース識別子

PubChem CID: 67433042
ChEMBL: CHEMBL3663207

物性

構造計算による物性

XLogP: 1.1
極性表面積: 161 Å²
水素結合供与体数: 3
水素結合受容体数: 12
回転可能結合数: 5
重原子数: 39
形式電荷: 0
複雑度: 971

化合物ノート

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