| Catalog Number | ACM1138245212 |
| CAS | 1138245-21-2 |
| IUPAC Name | 2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;benzenesulfonic acid |
| Synonyms | Mirogabalin besylate;1138245-21-2;UNII-01F4FRP8YL;1138245-21-2 (besylate);01F4FRP8YL;Mirogabalin besylate [USAN];2-((1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic acid compound with benzenesulfonic acid (1:1);Mirogabalin Besylate (USAN);Mirogabalin besilate (JAN);SCHEMBL1883872;CHEMBL3545257;AMY16760;EX-A2817;MFCD31631215;AC-30336;Bicyclo(3.2.0)hept-3-ene-6-acetic acid, 6-(aminomethyl)-3-ethyl-, (1R,5S,6S)-, benzenesulfonate (1:1);HY-108006;CS-0027136;D10790;2-((1R,5S,6S)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic acid besylate |
| Molecular Weight | 367.5g/mol |
| Molecular Formula | C18H25NO5S |
| Canonical SMILES | CCC1=CC2C(C1)CC2(CC(=O)O)CN.C1=CC=C(C=C1)S(=O)(=O)O |
| InChI | InChI=1S/C12H19NO2.C6H6O3S/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;7-10(8,9)6-4-2-1-3-5-6/h4,9-10H,2-3,5-7,13H2,1H3,(H,14,15);1-5H,(H,7,8,9)/t9-,10-,12-;/m1./s1 |
| InChI Key | OKJXJRVWXYRSAN-TXULWXBWSA-N |
| Complexity | 494 |
| Covalently-Bonded Unit Count | 2 |
| Exact Mass | 367.14534407g/mol |
| Heavy Atom Count | 25 |
| Hydrogen Bond Acceptor Count | 6 |
| Monoisotopic Mass | 367.14534407g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 126Ų |
| UNII | 01F4FRP8YL |