2Q4
概要
| 表記: | N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide |
| 組成式: | C23 H35 Cl N2 O4 |
| 電荷: | 0 |
| 化学式量: | 438.988 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 12.01 | N-{(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl}-3-hydroxy-3-methylbutanamide |
| OpenEye OEToolkits | 1.7.6 | N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-3,3-dimethyl-4-oxidanyl-piperidin-1-yl]-3-methyl-1-oxidanylidene-butan-2-yl]-3-methyl-3-oxidanyl-butanamide |
化合物記述子（線形表記）
| 種別 | プログラム | バージョン | 表記 |
| SMILES | ACDLabs | 12.01 | O=C(N2CCC(O)(c1ccc(Cl)cc1)C(C)(C2)C)C(NC(=O)CC(O)(C)C)C(C)C |
| InChI | InChI | 1.03 | InChI=1S/C23H35ClN2O4/c1-15(2)19(25-18(27)13-22(5,6)29)20(28)26-12-11-23(30,21(3,4)14-26)16-7-9-17(24)10-8-16/h7-10,15,19,29-30H,11-14H2,1-6H3,(H,25,27)/t19-,23+/m1/s1 |
| InChIKey | InChI | 1.03 | PTNKPLPRPJERNR-XXBNENTESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@@H](NC(=O)CC(C)(C)O)C(=O)N1CC[C@](O)(c2ccc(Cl)cc2)C(C)(C)C1 |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)CC(C)(C)O)C(=O)N1CC[C](O)(c2ccc(Cl)cc2)C(C)(C)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@H](C(=O)N1CC[C@@](C(C1)(C)C)(c2ccc(cc2)Cl)O)NC(=O)CC(C)(C)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)N1CCC(C(C1)(C)C)(c2ccc(cc2)Cl)O)NC(=O)CC(C)(C)O |
