基本情報
- 標準SMILES
CC(C)OC(=O)Cn1c(=O)n(C)c(=O)n(-c2cc(N3C(=O)C4CS(=O)CCN4C3=O)c(F)cc2Cl)c1=O- InChIKey
KOFXTPAGCMTDBG-UHFFFAOYSA-N- 分子式
- C21H21ClFN5O8S
- 平均分子量
- 557.9 g/mol
名称と識別子
- 優先名称
- Isopropyl 3-[2-chloro-4-fluoro-5-(tetrahydro-1,3,7-trioxo-1H-imidazo [5,1-c][1,4]thiazin-2(3H)-yl) phenyl]tetrahydro-5-methyl-2,4,6-trioxo-s-triazine-1(2H)-acetate
- IUPAC
- propan-2-yl 2-[3-[2-chloro-4-fluoro-5-(1,3,7-trioxo-5,6,8,8a-tetrahydroimidazo[5,1-c][1,4]thiazin-2-yl)phenyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
名称と別名
SCHEMBL8872703KOFXTPAGCMTDBG-UHFFFAOYSA-NIsopropyl 3-[2-chloro-4-fluoro-5-(tetrahydro-1,3,7-trioxo-1H-imidazo [5,1-c][1,4]thiazin-2(3H)-yl) phenyl]tetrahydro-5-methyl-2,4,6-trioxo-s-triazine-1(2H)-acetateIsopropyl 3-[2-chloro-4-fluoro-5-(tetrahydro-1,3,7-trioxo-1H-imidazo [5,1-c][1,4]thiazin-2(3H)-yl)phenyl]tetrahydro-5-methyl-2,4,6-trioxo-s-triazine-1(2H) -acetateIsopropyl 3-[2-chloro-4-fluoro-5-(tetrahydro-1,3,7-trioxo-1H-imidazo [5,1-c][1,4]thiazin-2(3H)-yl)phenyl]tetrahydro-5-methyl-2,4,6-trioxo-s-triazine-1(2H)-acetateIsopropyl 3-[2-chloro-4-fluoro-5-(tetrahydro-1,3,7-trioxo-1H-imidazo[5,1-c][1,4]thiazin-2(3H)-yl)phenyl]tetrahydro-5-methyl-2,4,6-trioxo-s-triazine-1(2H)-acetate
データベース識別子
- PubChem CID
- 19690723
物性
構造計算による物性
- XLogP
- 0.2
- 極性表面積
- 164 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 10
- 回転可能結合数
- 6
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 1,080
関連反応
7 件
化合物ノート
読み込み中…