Olaflur

Olaflur

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	6818-37-7^Y
ATC kod	A01AA03 (WHO)
PubChem	CID 23257
ChemSpider	21751^Y
UNII	8NY9L8837D^Y
Sinonimi	{3-[Octadecyl(2-hydroxyethyl)aminio]propyl}bis(2-hydroxyethyl)amine dihydrofluoride
Hemijski podaci
Formula	C27H60F2N2O3
Molarna masa	498,774
SMILES F.F.CCCCCCCCCCCCCCCCCCN(CCO)CCCN(CCO)CCO
InChI InChI=1S/C27H58N2O3.2FH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-28(22-25-30)20-18-21-29(23-26-31)24-27-32;;/h30-32H,2-27H2,1H3;2*1H^Y Key:ZVVSSOQAYNYNPP-UHFFFAOYSA-N^Y

Olaflur je organsko jedinjenje, koje sadrži 27 atoma ugljenika i ima molekulsku masu od 498,774 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	3
Broj rotacionih veza	27
Particioni koeficijent[1] (ALogP)	6,8
Rastvorljivost[2] (logS, log(mol/L))	-8,0
Polarna površina[3] (PSA, Å^2)	67,2

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

• Olaflur

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