Avitriptan : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Avitriptan

Avitriptan
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	151140-96-4^Y
ATC kod	None
PubChem	CID 133081
ChemSpider	117442^Y
UNII	6RS056L04P^Y
Hemijski podaci
Formula	C₂₂H₃₀N₆O₃S
Molarna masa	458,577
SMILES CNS(=O)(=O)Cc1ccc2[nH]cc(CCCN3CCN(CC3)c4ncncc4OC)c2c1
InChI InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3^Y Key:WRZVGHXUPBWIOO-UHFFFAOYSA-N^Y

Avitriptan je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 458,577 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	7
Broj donora vodonika	2
Broj rotacionih veza	9
Particioni koeficijent^[1] (ALogP)	2,3
Rastvorljivost^[2] (logS, log(mol/L))	-4,3
Polarna površina^[3] (PSA, Å²)	111,8

^ 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.
^ 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.
^ 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.

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.