Etibenzatropin

Etibenzatropin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	524-83-4^Y
ATC kod	N04AC30 (WHO)
PubChem	CID 71637
ChemSpider	16736129^Y
UNII	G1X2X9N95N^Y
KEGG	D04087^Y
Hemijski podaci
Formula	C₂₂H₂₇NO
Molarna masa	321,456
SMILES CCN1[C@@H]2CC[C@H]1C[C@H](C2)OC(c3ccccc3)c4ccccc4
InChI InChI=1S/C22H27NO/c1-2-23-19-13-14-20(23)16-21(15-19)24-22(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-22H,2,13-16H2,1H3/t19-,20+,21+^Y Key:PHTMLLGDZBZXMW-AERCQKQUSA-N^Y

Etibenzatropin je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 321,456 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	0
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	4,2
Rastvorljivost^[2] (logS, log(mol/L))	-5,3
Polarna površina^[3] (PSA, Å²)	12,5

^ 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.