Trefentanil

Trefentanil
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	120656-93-1^Y
ATC kod	none
PubChem	CID 60728
ChemSpider	54732^Y
UNII	36QM58LVGU^Y
ChEMBL	CHEMBL84617^Y
Hemijski podaci
Formula	C₂₅H₃₁FN₆O₂
Molarna masa	466,551
SMILES CCN1N=NN(CCN2CCC(CC2)(N(C(=O)CC)c3ccccc3F)c4ccccc4)C1=O
InChI InChI=1S/C25H31FN6O2/c1-3-23(33)32(22-13-9-8-12-21(22)26)25(20-10-6-5-7-11-20)14-16-29(17-15-25)18-19-31-24(34)30(4-2)27-28-31/h5-13H,3-4,14-19H2,1-2H3^Y Key:RJSCINHYBGMIFT-UHFFFAOYSA-N^Y

Trefentanil je organsko jedinjenje, koje sadrži 25 atoma ugljenika i ima molekulsku masu od 466,551 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	0
Broj rotacionih veza	8
Particioni koeficijent^[1] (ALogP)	4,2
Rastvorljivost^[2] (logS, log(mol/L))	-4,8
Polarna površina^[3] (PSA, Å²)	71,8

^ 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.