E3N
概要
| 表記: | 1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea |
| 組成式: | C21 H30 F3 N3 O5 S |
| 電荷: | 0 |
| 化学式量: | 493.54 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.6 | 1-[(4~{S})-9-propan-2-ylsulfonyl-1-oxa-9-azaspiro[5.5]undecan-4-yl]-3-[[4-(trifluoromethyloxy)phenyl]methyl]urea |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| InChI | InChI | 1.03 | InChI=1S/C21H30F3N3O5S/c1-15(2)33(29,30)27-10-8-20(9-11-27)13-17(7-12-31-20)26-19(28)25-14-16-3-5-18(6-4-16)32-21(22,23)24/h3-6,15,17H,7-14H2,1-2H3,(H2,25,26,28)/t17-/m0/s1 |
| InChIKey | InChI | 1.03 | BZTKUYQNORQBRG-KRWDZBQOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[S](=O)(=O)N1CCC2(CC1)C[C@H](CCO2)NC(=O)NCc3ccc(OC(F)(F)F)cc3 |
| SMILES | CACTVS | 3.385 | CC(C)[S](=O)(=O)N1CCC2(CC1)C[CH](CCO2)NC(=O)NCc3ccc(OC(F)(F)F)cc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(C)S(=O)(=O)N1CCC2(CC1)C[C@H](CCO2)NC(=O)NCc3ccc(cc3)OC(F)(F)F |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(C)S(=O)(=O)N1CCC2(CC1)CC(CCO2)NC(=O)NCc3ccc(cc3)OC(F)(F)F |
