F25
概要
| 表記: | 4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE |
| 組成式: | C24 H27 F3 N4 O |
| 電荷: | 0 |
| 化学式量: | 444.493 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| ACDLabs | 10.04 | (1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-(4-fluorobenzyl)octahydropyrrolo[3,4-a]pyrrolizin-3(2H)-one |
| OpenEye OEToolkits | 1.5.0 | (1S,3aS,4R,5S,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[4,3-a]pyrrolizin-3-one |
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 | 10.04 | Fc1ccc(cc1)CN2C(=O)C5C(C2C(F)F)C3N(CCC3)C5c4ccc(cc4)C(N)N |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(N)c1ccc(cc1)[C@H]2[C@@H]3[C@H]([C@@H]4CCCN24)[C@@H](C(F)F)N(Cc5ccc(F)cc5)C3=O |
| SMILES | CACTVS | 3.341 | NC(N)c1ccc(cc1)[CH]2[CH]3[CH]([CH]4CCCN24)[CH](C(F)F)N(Cc5ccc(F)cc5)C3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CN2[C@@H]([C@H]3[C@@H]4CCC[N@@]4[C@H]([C@H]3C2=O)c5ccc(cc5)C(N)N)C(F)F)F |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CN2C(C3C4CCCN4C(C3C2=O)c5ccc(cc5)C(N)N)C(F)F)F |
| InChI | InChI | 1.03 | InChI=1S/C24H27F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-23H,1-2,11-12,28-29H2/t17-,18-,19-,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | VPNYXOTTXAXSIH-SXYSDOLCSA-N |
