基本情報
- 標準SMILES
Cc1ccc(F)cc1-c1cc(N2C[C@H]3COCCN3C[C@H]2CO[Si](C)(C)C(C)(C)C)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
PYQUDSNLOYUTCJ-KYJUHHDHSA-N- 分子式
- C39H49F7N4O3Si
- 平均分子量
- 782.9 g/mol
- 単同位体質量
- 782.34621511
名称と識別子
- 優先名称
- 2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[(7S,9aS)-7-({[(1,1-dimethylethyl)(dimethyl)silyl]oxy}methyl)hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamide
- IUPAC
- N-[6-[(7S,9aS)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
名称と別名
2-[3,5-bis(trifluoromethyl)phenyl]-N-[6-[(7S,9aS)-7-({[(1,1-dimethylethyl)(dimethyl)silyl]oxy}methyl)hexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-N,2-dimethylpropanamideSCHEMBL3376292-[3,5-bis(trifluoromethyl)phenyl]-n-[6-[(7s,9as)-7-({[(1,1-dimethylethyl)(dimethyl)silyl]oxy}methyl)hexahydropyrazino[2,1-c][1,4]oxazin-8(1h) -yl]-4-(5-fluoro-2-methylphenyl)-3-pyridinyl]-n,2-dimethylpropanamide
データベース識別子
- PubChem CID
- 59215895
物性
構造計算による物性
- 極性表面積
- 58.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 13
- 回転可能結合数
- 9
- 重原子数
- 54
- 形式電荷
- 0
- 複雑度
- 1,260
関連反応
6 件
化合物ノート
読み込み中…