JI5
概要
| 表記: | N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine |
| 別名: | N1-{(3'R,4'R)-4'-[(6"-amino-4"-methylpyridin-2"-yl)methyl]pyrrolidin-3'-yl}-N2-(3'-fluorophenethyl)ethane-1,2-diamine tetrahydrochloride |
| 組成式: | C21 H30 F N5 |
| 電荷: | 0 |
| 化学式量: | 371.495 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 11.02 | N-{(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine |
| OpenEye OEToolkits | 1.6.1 | N-[(3R,4R)-4-[(6-azanyl-4-methyl-pyridin-2-yl)methyl]pyrrolidin-3-yl]-N'-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine |
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 | 11.02 | Fc1cccc(c1)CCNCCNC2C(CNC2)Cc3nc(N)cc(c3)C |
| SMILES_CANONICAL | CACTVS | 3.352 | Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc3cccc(F)c3)c1 |
| SMILES | CACTVS | 3.352 | Cc1cc(N)nc(C[CH]2CNC[CH]2NCCNCCc3cccc(F)c3)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2NCCNCCc3cccc(c3)F |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc(nc(c1)N)CC2CNCC2NCCNCCc3cccc(c3)F |
| InChI | InChI | 1.03 | InChI=1S/C21H30FN5/c1-15-9-19(27-21(23)10-15)12-17-13-25-14-20(17)26-8-7-24-6-5-16-3-2-4-18(22)11-16/h2-4,9-11,17,20,24-26H,5-8,12-14H2,1H3,(H2,23,27)/t17-,20+/m1/s1 |
| InChIKey | InChI | 1.03 | PUOKPLCASUFBAN-XLIONFOSSA-N |
