Barbeksaklon

Barbeksaklon
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	4388-82-3^Y
ATC kod	N03AA04 (WHO)
PubChem	CID 71196
ChemSpider	64332^Y
UNII	291GX1YB65^Y
Hemijski podaci
Formula	C₂₂H₃₃N₃O₃
Molarna masa	387,516
SMILES CCC1(C(=NC(=O)N=C1O)O)c2ccccc2.CN[C@@H](C)CC3CCCCC3
InChI InChI=1S/C12H12N2O3.C10H21N/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16;1-9(11-2)8-10-6-4-3-5-7-10/h3-7H,2H2,1H3,(H2,13,14,15,16,17);9-11H,3-8H2,1-2H3/t;9-/m.0/s1^Y Key:MJCBWPMBFCUHBP-NPULLEENSA-N^Y

Barbeksaklon je organsko jedinjenje, koje sadrži 22 atoma ugljenika i ima molekulsku masu od 387,516 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	6
Broj donora vodonika	3
Broj rotacionih veza	5
Particioni koeficijent^[1] (ALogP)	5,4
Rastvorljivost^[2] (logS, log(mol/L))	-7,5
Polarna površina^[3] (PSA, Å²)	94,3

^ 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.