WGD
概要
| 表記: | 1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine |
| 組成式: | C10 H16 F N3 S |
| 電荷: | 0 |
| 化学式量: | 229.318 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 | 1-{(2S,4S)-4-fluoro-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl}methanamine |
| OpenEye OEToolkits | 2.0.7 | [(2~{S},4~{S})-4-fluoranyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]methanamine |
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 | n1c(C)scc1CN2CC(F)CC2CN |
| InChI | InChI | 1.03 | InChI=1S/C10H16FN3S/c1-7-13-9(6-15-7)5-14-4-8(11)2-10(14)3-12/h6,8,10H,2-5,12H2,1H3/t8-,10-/m0/s1 |
| InChIKey | InChI | 1.03 | VIPXLPYFNQHHKS-WPRPVWTQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1scc(CN2C[C@@H](F)C[C@H]2CN)n1 |
| SMILES | CACTVS | 3.385 | Cc1scc(CN2C[CH](F)C[CH]2CN)n1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1nc(cs1)CN2C[C@H](C[C@H]2CN)F |
| SMILES | OpenEye OEToolkits | 2.0.7 | Cc1nc(cs1)CN2CC(CC2CN)F |
