MKG
概要
表記: | 4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide |
組成式: | C24 H27 F2 N3 O3 |
電荷: | 0 |
化学式量: | 443.486 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 | 4-fluoro-N-{(2S)-1-[(5R)-5-(3-fluorophenyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl}benzamide |
OpenEye OEToolkits | 2.0.7 | 4-fluoranyl-~{N}-[(2~{S})-1-[(5~{R})-5-(3-fluorophenyl)-2-oxidanylidene-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]propan-2-yl]benzamide |
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 | N3(CCC1(OC(=O)NCC1c2cc(ccc2)F)CC3)CC(C)NC(=O)c4ccc(cc4)F |
InChI | InChI | 1.03 | InChI=1S/C24H27F2N3O3/c1-16(28-22(30)17-5-7-19(25)8-6-17)15-29-11-9-24(10-12-29)21(14-27-23(31)32-24)18-3-2-4-20(26)13-18/h2-8,13,16,21H,9-12,14-15H2,1H3,(H,27,31)(H,28,30)/t16-,21-/m0/s1 |
InChIKey | InChI | 1.03 | QLCFHHJOCOKGIV-KKSFZXQISA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H](CN1CCC2(CC1)OC(=O)NC[C@H]2c3cccc(F)c3)NC(=O)c4ccc(F)cc4 |
SMILES | CACTVS | 3.385 | C[CH](CN1CCC2(CC1)OC(=O)NC[CH]2c3cccc(F)c3)NC(=O)c4ccc(F)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](CN1CCC2(CC1)[C@@H](CNC(=O)O2)c3cccc(c3)F)NC(=O)c4ccc(cc4)F |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(CN1CCC2(CC1)C(CNC(=O)O2)c3cccc(c3)F)NC(=O)c4ccc(cc4)F |