Structure details of probe BAY-3153 and control BAY-173
| BAY-3153 | BAY-173 | |
|---|---|---|
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| IUPAC name | (9-(4-chloro-3-ethoxy-phenyl)-3-oxa-7,9-diaza-bicyclo[3.3.1]nonan-7-yl)-(1-(4-chloro-phenyl)-4-hydroxy-pyrrolidin-2-yl)-methanone | (9-(4-chloro-benzyl)-3-oxa-7,9-diaza-bicyclo[3.3.1]nonan-7-yl)-(1-(4-chloro-phenyl)-4-hydroxy-pyrrolidin-2-yl)-methanone |
| Molecular weight | 505.2 g/mol | 475.1 g/mol |
| SMILES | CCOc1cc(ccc1[Cl])N1C2CN(CC1COC2)C([C@H]1C[C@@H](CN1c1ccc(cc1)[Cl])O)=O | C1[C@@H](CN(c2ccc(cc2)[Cl])[C@H]1C(N1CC2COCC(C1)N2Cc1ccc(cc1)[Cl])=O)O |
| InChi | InChI=1S/C25H29Cl2N3O4/c1-2-34-24-9-18(7-8-22(24)27)30-19-11-28(12-20(30)15-33-14-19)25(32)23-10-21(31)13-29(23)17-5-3-16(26)4-6-17/h3-9,19-21,23,31H,2,10-15H2,1H3/t19?,20?,21-,23+/m0/s1 | InChI=1S/C24H27Cl2N3O3/c25-17-3-1-16(2-4-17)10-28-20-11-27(12-21(28)15-32-14-20)24(31)23-9-22(30)13-29(23)19-7-5-18(26)6-8-19/h1-8,20-23,30H,9-15H2/t20?,21?,22-,23+/m0/s1 |
| InChi key | LZSPYTNDRPEZBK-OXYJHPMESA-N | DONGAXKBPGSGCS-ZSTXGWIISA-N |
| Molecular formular | C25H29Cl2N3O4 | C24H27Cl2N3O3 |
| Number of chiral centres | 4 | 4 |
| Number of rotational bonds | 6 | 5 |
| Number of hydrogen bond acceptors | 5 | 5 |
| Number of hydrogen bond donors | 1 | 1 |