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    Mirogabalin Besilate

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    2D Structure
    Also known as: 1138245-21-2, Mirogabalin besilate, Mirogabalin besylate [usan], 01f4frp8yl, 2-[(1r,5s,6s)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;benzenesulfonic acid, Mirogabalin besilate (jan)
    Molecular Formula
    C18H25NO5S
    Molecular Weight
    367.5  g/mol
    InChI Key
    OKJXJRVWXYRSAN-TXULWXBWSA-N
    FDA UNII
    01F4FRP8YL
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid;benzenesulfonic acid
    2.1.2 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
    2.1.3 InChI Key
    OKJXJRVWXYRSAN-TXULWXBWSA-N
    2.1.4 Canonical SMILES
    CCC1=CC2C(C1)CC2(CC(=O)O)CN.C1=CC=C(C=C1)S(=O)(=O)O
    2.1.5 Isomeric SMILES
    CCC1=C[C@@H]2[C@H](C1)C[C@@]2(CC(=O)O)CN.C1=CC=C(C=C1)S(=O)(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    01F4FRP8YL
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1138245-21-2

    2. Mirogabalin Besilate

    3. Mirogabalin Besylate [usan]

    4. 01f4frp8yl

    5. 2-[(1r,5s,6s)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic Acid;benzenesulfonic Acid

    6. Mirogabalin Besilate (jan)

    7. Mirogabalin Besylate (usan)

    8. 2-((1r,5s,6s)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic Acid Compound With Benzenesulfonic Acid (1:1)

    9. Bicyclo(3.2.0)hept-3-ene-6-acetic Acid, 6-(aminomethyl)-3-ethyl-, (1r,5s,6s)-, Benzenesulfonate (1:1)

    10. Mirogabalin Besilate [jan]

    11. Unii-01f4frp8yl

    12. Mirogabalin Besilate [who-dd]

    13. Schembl1883872

    14. Chembl3545257

    15. Amy16760

    16. Ex-a2817

    17. Mfcd31631215

    18. Ac-30336

    19. Hy-108006

    20. Cs-0027136

    21. D10790

    22. A901402

    23. 2-((1r,5s,6s)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)acetic Acid Besylate

    24. 2-((1r,5s,6s)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl)aceticacidbesylate

    25. ((1r,5s,6s)-6-(aminomethyl)-3-ethylbicyclo(3.2.0)hept-3-en-6-yl)acetic Acid Monobenzenesulfonate

    26. [(1r,5s,6s)-6-(aminomethyl)-3-ethylbicyclo[3.2.0]hept-3-en-6-yl]acetic Acid Benzenesulfonate;

    2.4 Create Date
    2014-10-20
    3 Chemical and Physical Properties
    Molecular Weight 367.5 g/mol
    Molecular Formula C18H25NO5S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass367.14534407 g/mol
    Monoisotopic Mass367.14534407 g/mol
    Topological Polar Surface Area126 Ų
    Heavy Atom Count25
    Formal Charge0
    Complexity494
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2