Karbokvon

Karbokvon
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	24279-91-2^Y
ATC kod	L01AC03 (WHO)
PubChem	CID 2569
ChemSpider	2471^Y
UNII	1CB0HBT12C^Y
Hemijski podaci
Formula	C₁₅H₁₉N₃O₅
Molarna masa	321,328
SMILES COC(COC(=N)O)C1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)C
InChI InChI=1S/C15H19N3O5/c1-8-11(17-3-4-17)14(20)10(9(22-2)7-23-15(16)21)12(13(8)19)18-5-6-18/h9H,3-7H2,1-2H3,(H2,16,21)^Y Key:SHHKQEUPHAENFK-UHFFFAOYSA-N^Y

Karbokvon je organsko jedinjenje, koje sadrži 15 atoma ugljenika i ima molekulsku masu od 321,328 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	8
Broj donora vodonika	2
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	0,4
Rastvorljivost^[2] (logS, log(mol/L))	0,3
Polarna površina^[3] (PSA, Å²)	102,7

^ 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.