1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[(1S,2S,3R,6S,8S)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic acid

2.1.2 InChI

InChI=1S/C12H19NO2/c13-6-12(5-11(14)15)9-2-1-7-3-8(9)10(12)4-7/h7-10H,1-6,13H2,(H,14,15)/t7-,8-,9+,10-,12-/m0/s1

2.1.3 InChI Key

WCEFMBSFXJUREW-LIJGXYGRSA-N

2.2 Other Identifiers

2.2.1 UNII

Q3MK7E8686

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 2209104-84-5

2. Hsk-16149

3. Q3mk7e8686

4. Refchem:1082256

5. Hsk16149

6. Crisugabalina

7. Crisugabaline

8. Crisugabalin [inn]

9. Crisugabalin [who-dd]

10. Orb1689753

11. Chembl5314958

12. Schembl21144566

13. Gtpl13764

14. Ex-a10679

15. Da-74294

16. Hy-142240

17. Cs-0371489

18. (1s,2s,3r,6s,8s)-2-(aminomethyl)tricyclo[4.2.1.03,8]nonane-2-acetic Acid

19. 2-((1s,2s,3r,6s,8s)-2-(aminomethyl)tricyclo[4.2.1.03,8]nonan-2-yl)acetic Acid

20. 2-[(1s,2s,3r,6s,8s)-2-(aminomethyl)-2-tricyclo[4.2.1.03,8]nonanyl]acetic Acid

21. Tricyclo[4.2.1.03,8]nonane-2-acetic Acid, 2-(aminomethyl)-, (1s,2s,3r,6s,8s)-

2.4 Create Date

2019-11-02

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₉NO₂
Molecular Weight	209.28 g/mol
XLogP3	-0.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	63.3
Heavy Atom Count	15
Formal Charge	0
Complexity	304
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Crisugabalin