AB-FUBINACA

AB-FUBINACA

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	1185282-01-2^Y
ATC kod	None
PubChem	CID 58124325
Hemijski podaci
Formula	C20H21FN4O2
Molarna masa	368,405
SMILES CC(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c3ccccc13)C(=O)N
InChI InChI=1S/C20H21FN4O2/c1-12(2)17(19(22)26)23-20(27)18-15-5-3-4-6-16(15)25(24-18)11-13-7-9-14(21)10-8-13/h3-10,12,17H,11H2,1-2H3,(H2,22,26)(H,23,27)/t17-/m0/s1^Y Key:AKOOIMKXADOPDA-KRWDZBQOSA-N^Y

AB-FUBINACA je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 368,405 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	2
Broj rotacionih veza	6
Particioni koeficijent[1] (ALogP)	3,3
Rastvorljivost[2] (logS, log(mol/L))	-5,9
Polarna površina[3] (PSA, Å^2)	90,0

Reference

1. Ghose, A.K.; Viswanadhan V.N. & Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A. 102: 3762—3772. doi:10.1021/jp980230o. 
2. Tetko IV, Tanchuk VY, Kasheva TN, Villa AE (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488—1493. PMID 11749573. doi:10.1021/ci000392t. 
3. Ertl P.; Rohde B.; Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714—3717. PMID 11020286. doi:10.1021/jm000942e. 

Literatura

• Hardman JG, Limbird LE, Gilman AG (2001). Goodman & Gilman's The Pharmacological Basis of Therapeutics (10. изд.). New York: McGraw-Hill. ISBN 0071354697. doi:10.1036/0071422803. 
• Thomas L. Lemke; David A. Williams, ур. (2007). Foye's Principles of Medicinal Chemistry (6. изд.). Baltimore: Lippincott Willams & Wilkins. ISBN 0781768799. 

Spoljašnje veze

• AB-FUBINACA