HW5
概要
| 表記: | 6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| 組成式: | C22 H28 F N3 O |
| 電荷: | 0 |
| 化学式量: | 369.476 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 | 6-{[(3S,4S)-4-{[(4E)-5-(3-fluorophenyl)pent-4-en-1-yl]oxy}pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine |
| OpenEye OEToolkits | 1.7.6 | 6-[[(3S,4S)-4-[5-(3-fluorophenyl)pent-4-enoxy]pyrrolidin-3-yl]methyl]-4-methyl-pyridin-2-amine |
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 | Fc1cccc(c1)\C=C\CCCOC2C(CNC2)Cc3nc(N)cc(c3)C |
| InChI | InChI | 1.03 | InChI=1S/C22H28FN3O/c1-16-10-20(26-22(24)11-16)13-18-14-25-15-21(18)27-9-4-2-3-6-17-7-5-8-19(23)12-17/h3,5-8,10-12,18,21,25H,2,4,9,13-15H2,1H3,(H2,24,26)/b6-3+/t18-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | GPCIKCOFIVHWEN-KAMCARKFSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | Cc1cc(N)nc(C[C@H]2CNC[C@H]2OCCC\C=C\c3cccc(F)c3)c1 |
| SMILES | CACTVS | 3.370 | Cc1cc(N)nc(C[CH]2CNC[CH]2OCCCC=Cc3cccc(F)c3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(c1)N)C[C@H]2CNC[C@H]2OCCCC=Cc3cccc(c3)F |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1cc(nc(c1)N)CC2CNCC2OCCCC=Cc3cccc(c3)F |
