Ro4-1539 : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Ro4-1539

Ro4-1539
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	27767-85-7^Y
ATC kod	None
PubChem	CID 20834001
Hemijski podaci
Formula	C₂₂H₂₇NO₂
Molarna masa	337,455
SMILES Oc1ccc2CC3C4CCCCC4(CCN3CCc5occc5)c2c1
InChI InChI=1S/C22H27NO2/c24-17-7-6-16-14-21-19-5-1-2-9-22(19,20(16)15-17)10-12-23(21)11-8-18-4-3-13-25-18/h3-4,6-7,13,15,19,21,24H,1-2,5,8-12,14H2^Y Key:ANCZOEKEGCHEKY-UHFFFAOYSA-N^Y

Ro4-1539 je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 337,455 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	1
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	4,5
Rastvorljivost^[2] (logS, log(mol/L))	-5,7
Polarna površina^[3] (PSA, Å²)	36,6

^ 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.