Olaflur

Olaflur
Klinički podaci
Drugs.comMonografija
Identifikatori
CAS broj6818-37-7 ДаY
ATC kodA01AA03 (WHO)
PubChemCID 23257
ChemSpider21751 ДаY
UNII8NY9L8837D ДаY
Sinonimi{3-[Octadecyl(2-hydroxyethyl)aminio]propyl}bis(2-hydroxyethyl)amine dihydrofluoride
Hemijski podaci
FormulaC27H60F2N2O3
Molarna masa498,774
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 ДаY
  • Key:ZVVSSOQAYNYNPP-UHFFFAOYSA-N ДаY

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, Å2) 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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