Mirogabalin Besilate

Synopsis, Chemistry

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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

Mirogabalin Besilate

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 Formula	C₁₈H₂₅NO₅S
Molecular Weight	367.5 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	367.14534407 g/mol
Monoisotopic Mass	367.14534407 g/mol
Topological Polar Surface Area	126 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	494
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2