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AGN-2979

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AGN-2979
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	53873-21-5^Да
ATC kod	None
PubChem	CID40914
ChemSpider	37360^Да
Hemijski podaci
Formula	C₁₉H₂₈N₂O₃
Molarna masa	332,437
SMILES COc1cccc(c1)C2(CCCN(C)C)C(=O)N=C(O)CC2(C)C
InChI InChI=1S/C19H28N2O3/c1-18(2)13-16(22)20-17(23)19(18,10-7-11-21(3)4)14-8-6-9-15(12-14)24-5/h6,8-9,12H,7,10-11,13H2,1-5H3,(H,20,22,23)^Да Key:UJFNSGBGJMRZKS-UHFFFAOYSA-N^Да

AGN-2979 jeorgansko jedinjenje, koje sadrži 19atoma ugljenika i imamolekulsku masu od 332,437Da.

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	1
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	3,1
Rastvorljivost^[2] (logS, log(mol/L))	-4,5
Polarna površina^[3] (PSA,Å²)	62,1

^Ghose, Arup K.; Viswanadhan, Vellarkad N.; Wendoloski, John J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods”.The Journal of Physical Chemistry A.102 (21): 3762—3772.Bibcode:1998JPCA..102.3762G.doi:10.1021/jp980230o.
^Tetko, Igor V.; Tanchuk, Vsevolod Yu.; Kasheva, Tamara N.; Villa, Alessandro E. P. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”.Journal of Chemical Information and Computer Sciences.41 (6): 1488—1493.PMID 11749573.doi:10.1021/ci000392t.
^Ertl, Peter; Rohde, Bernhard; Selzer, Paul (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”.Journal of Medicinal Chemistry.43 (20): 3714—3717.PMID 11020286.doi:10.1021/jm000942e.