7H8
概要
| 表記: | 1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-one |
| 組成式: | C28 H38 N5 O2 |
| 電荷: | 1 |
| 化学式量: | 476.634 Da |
| 分子種別: | NON-POLYMER |
化合物名
| プログラム | バージョン | 表記 |
| OpenEye OEToolkits | 2.0.6 | 1-[[(2~{R},5~{R})-1-[2-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-oxidanylidene-ethyl]-5-methyl-piperazin-4-ium-2-yl]methyl]pyrrolidin-2-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 |
| InChI | InChI | 1.03 | InChI=1S/C28H37N5O2/c1-20-16-32(23(15-29-20)17-31-11-7-10-25(31)34)18-26(35)33-19-28(2,3)27-24(33)13-22(14-30-27)12-21-8-5-4-6-9-21/h4-6,8-9,13-14,20,23,29H,7,10-12,15-19H2,1-3H3/p+1/t20-,23-/m1/s1 |
| InChIKey | InChI | 1.03 | ALAFRPAHGDJVFE-NFBKMPQASA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[C@H](C[NH2+]1)CN5CCCC5=O |
| SMILES | CACTVS | 3.385 | C[CH]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccccc4)cc23)[CH](C[NH2+]1)CN5CCCC5=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H]1CN([C@H](C[NH2+]1)CN2CCCC2=O)CC(=O)N3CC(c4c3cc(cn4)Cc5ccccc5)(C)C |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC1CN(C(C[NH2+]1)CN2CCCC2=O)CC(=O)N3CC(c4c3cc(cn4)Cc5ccccc5)(C)C |
