Ibopamin

Ibopamin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	66195-31-1^Y
ATC kod	C01CA16 (WHO) S01FB03
PubChem	CID 68555
ChemSpider	61829^Y
UNII	8ZCA2I2L11^Y
KEGG	D04488^Y
Hemijski podaci
Formula	C₁₇H₂₅NO₄
Molarna masa	307,385
SMILES CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChI InChI=1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3^Y Key:WDKXLLJDNUBYCY-UHFFFAOYSA-N^Y

Ibopamin je organsko jedinjenje, koje sadrži 17 atoma ugljenika i ima molekulsku masu od 307,385 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	1
Broj rotacionih veza	9
Particioni koeficijent^[1] (ALogP)	3,5
Rastvorljivost^[2] (logS, log(mol/L))	-4,4
Polarna površina^[3] (PSA, Å²)	64,6

^ 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.