基本情報
- CAS
188754-67-8- 標準SMILES
C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)NC(c3ccccc3)(C(F)(F)F)C(F)(F)F)CC[C@@H]12- InChIKey
CUHBWKJGTVFTMR-QKONGSNMSA-N- 分子式
- C28H32F6N2O2
- 平均分子量
- 542.6 g/mol
- 単同位体質量
- 542.23679724
概要
a dual type I and II 5 alpha-reductase inhibitor; structure given in first source
名称と識別子
- 優先名称
- Pnu-157706
- IUPAC
- (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide
名称と別名
PNU-157706RVW8CZ26BKPNU157706188754-67-8PNU 157706RefChem:202655UNII-RVW8CZ26BKCHEMBL4569322(4aR,4bS,6aS,7S,9aS,9bS,11aR)-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-Tetradecahydro-4a,6a-dimethyl-2-oxo-N-(2,2,2-trifluoro-1-phenyl-1-(trifluoromethyl)ethyl)-1H-indeno(5,4-F)quinoline-7-carboxamide1H-Indeno(5,4-F)quinoline-7-carboxamide, 2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-N-(2,2,2-trifluoro-1-phenyl-1-(trifluoromethyl)ethyl)-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-SCHEMBL7523345CUHBWKJGTVFTMR-QKONGSNMSA-N
名称をさらに表示
BDBM50517880(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide1H-INDENO(5,4-F)QUINOLINE-7-CARBOXAMIDE, 2,4A,4B,5,6,6A,7,8,9,9A,9B,10,11,11A-TETRADECAHYDRO-4A,6A-DIMETHYL-2-OXO-N-(2,2,2-TRIFLUORO-1-PHENYL-1-(TRIFLUOROMETHYL)ETHYL)-, (4AR-(4A.ALPHA.,4B.BETA.,6A.ALPHA.,7.ALPHA.,9A.BETA.,9B.ALPHA.,11A.BETA.))-1H-Indeno(5,4-F)quinoline-7-carboxamide, 2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-N-(2,2,2-trifluoro-1-phenyl-1-(trifluoromethyl)ethyl)-, (4ar-(4aalpha,4bbeta,6aalpha,7alpha,9abeta,9balpha,11abeta))-
物性
構造計算による物性
- XLogP
- 5.6
- 極性表面積
- 58.2 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 8
- 回転可能結合数
- 3
- 重原子数
- 38
- 形式電荷
- 0
- 複雑度
- 973
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