81G
概要
| 表記: | (1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one |
| 組成式: | C21 H21 F N4 O2 S |
| 電荷: | 0 |
| 化学式量: | 412.48 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 | (1s,4s)-4-(4-fluorophenyl)-4-hydroxy-6'-(5-methyl-1H-pyrazol-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one |
| OpenEye OEToolkits | 2.0.6 | 1'-(4-fluorophenyl)-6-(5-methyl-1~{H}-pyrazol-4-yl)-1'-oxidanyl-spiro[1,3-dihydrothieno[3,2-d]pyrimidine-2,4'-cyclohexane]-4-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 | 12.01 | n5ncc(c1sc4c(c1)NC2(CCC(CC2)(O)c3ccc(cc3)F)NC4=O)c5C |
| InChI | InChI | 1.03 | InChI=1S/C21H21FN4O2S/c1-12-15(11-23-26-12)17-10-16-18(29-17)19(27)25-21(24-16)8-6-20(28,7-9-21)13-2-4-14(22)5-3-13/h2-5,10-11,24,28H,6-9H2,1H3,(H,23,26)(H,25,27)/t20-,21+ |
| InChIKey | InChI | 1.03 | NCRZDERILSVITP-OYRHEFFESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1[nH]ncc1c2sc3C(=O)N[C@]4(CC[C@@](O)(CC4)c5ccc(F)cc5)Nc3c2 |
| SMILES | CACTVS | 3.385 | Cc1[nH]ncc1c2sc3C(=O)N[C]4(CC[C](O)(CC4)c5ccc(F)cc5)Nc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC4(N3)CCC(CC4)(c5ccc(cc5)F)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1c(cn[nH]1)c2cc3c(s2)C(=O)NC4(N3)CCC(CC4)(c5ccc(cc5)F)O |
