Nemonaprid

Nemonaprid

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	75272-39-8^Y
ATC kod	none
PubChem	CID 4452
UNII	Q88T5P3444^Y
KEGG	D01468^Y
Hemijski podaci
Formula	C21H26ClN3O2
Molarna masa	387,903
SMILES CNc1cc(OC)c(cc1Cl)C(=O)NC2CCN(Cc3ccccc3)C2C
InChI InChI=1S/C21H26ClN3O2/c1-14-18(9-10-25(14)13-15-7-5-4-6-8-15)24-21(26)16-11-17(22)19(23-2)12-20(16)27-3/h4-8,11-12,14,18,23H,9-10,13H2,1-3H3,(H,24,26)^Y Key:KRVOJOCLBAAKSJ-UHFFFAOYSA-N^Y

Nemonaprid je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 387,903 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	2
Broj rotacionih veza	6
Particioni koeficijent[1] (ALogP)	3,5
Rastvorljivost[2] (logS, log(mol/L))	-5,3
Polarna površina[3] (PSA, Å^2)	53,6

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

• Nemonapride