Naldemedin

Naldemedin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	916072-89-4^Y
ATC kod	None
PubChem	CID 135626906
Hemijski podaci
Formula	C₃₂H₃₄N₄O₆
Molarna masa	570,636
SMILES CC(C)(NC(=O)C1=C(O)C2Oc3c(O)ccc4CC5N(CC6CC6)CCC2(c34)C5(O)C1)c7onc(n7)c8ccccc8
InChI InChI=1S/C32H34N4O6/c1-30(2,29-33-27(35-42-29)18-6-4-3-5-7-18)34-28(39)20-15-32(40)22-14-19-10-11-21(37)25-23(19)31(32,26(41-25)24(20)38)12-13-36(22)16-17-8-9-17/h3-7,10-11,17,22,26,37-38,40H,8-9,12-16H2,1-2H3,(H,34,39)^Y Key:AXQACEQYCPKDMV-UHFFFAOYSA-N^Y

Naldemedin je organsko jedinjenje, koje sadrži 32 atoma ugljenika i ima molekulsku masu od 570,636 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	8
Broj donora vodonika	4
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	2,9
Rastvorljivost^[2] (logS, log(mol/L))	-5,2
Polarna površina^[3] (PSA, Å²)	141,2

^ 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.