DK7
概要
| 表記: | N-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide |
| 組成式: | C22 H32 F2 N2 O4 |
| 電荷: | 0 |
| 化学式量: | 426.497 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-[(1S,2S)-1-[(3R,6R)-6-(cyclohexylmethoxy)morpholin-3-yl]-3-(3,5-difluorophenyl)-1-hydroxypropan-2-yl]acetamide |
| OpenEye OEToolkits | 2.0.6 | ~{N}-[(1~{S},2~{S})-3-[3,5-bis(fluoranyl)phenyl]-1-[(3~{R},6~{R})-6-(cyclohexylmethoxy)morpholin-3-yl]-1-oxidanyl-propan-2-yl]ethanamide |
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 | c3(cc(CC(C(O)C2NCC(OCC1CCCCC1)OC2)NC(C)=O)cc(c3)F)F |
| InChI | InChI | 1.03 | InChI=1S/C22H32F2N2O4/c1-14(27)26-19(9-16-7-17(23)10-18(24)8-16)22(28)20-13-30-21(11-25-20)29-12-15-5-3-2-4-6-15/h7-8,10,15,19-22,25,28H,2-6,9,11-13H2,1H3,(H,26,27)/t19-,20+,21+,22-/m0/s1 |
| InChIKey | InChI | 1.03 | XQHQHHREHKYCIG-CBPXPLCBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)[C@H]2CO[C@H](CN2)OCC3CCCCC3 |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](Cc1cc(F)cc(F)c1)[CH](O)[CH]2CO[CH](CN2)OCC3CCCCC3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N[C@@H](Cc1cc(cc(c1)F)F)[C@@H]([C@H]2CO[C@H](CN2)OCC3CCCCC3)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NC(Cc1cc(cc(c1)F)F)C(C2COC(CN2)OCC3CCCCC3)O |
