9A2
概要
表記: | (6S,9aS)-6-[(2R)-butan-2-yl]-8-[(1S)-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-N-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide |
組成式: | C28 H35 F3 N4 O3 |
電荷: | 0 |
化学式量: | 532.598 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 | 2.0.7 | (6~{S},9~{a}~{S})-6-[(2~{R})-butan-2-yl]-8-[(1~{S})-1-naphthalen-1-ylethyl]-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide |
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/C28H35F3N4O3/c1-4-18(2)25-26(37)34(19(3)21-12-7-10-20-9-5-6-11-22(20)21)17-23-33(16-13-24(36)35(23)25)27(38)32-15-8-14-28(29,30)31/h5-7,9-12,18-19,23,25H,4,8,13-17H2,1-3H3,(H,32,38)/t18-,19+,23-,25+/m1/s1 |
InChIKey | InChI | 1.03 | BAZGDIOJCKGDHH-UXELZNRMSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H](C)[C@@H]1N2[C@H](CN([C@@H](C)c3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F |
SMILES | CACTVS | 3.385 | CC[CH](C)[CH]1N2[CH](CN([CH](C)c3cccc4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H](C)[C@H]1C(=O)N(C[C@H]2N1C(=O)CCN2C(=O)NCCCC(F)(F)F)[C@@H](C)c3cccc4c3cccc4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C)C1C(=O)N(CC2N1C(=O)CCN2C(=O)NCCCC(F)(F)F)C(C)c3cccc4c3cccc4 |