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6-Monoacetilkodein

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6-Monoacetilkodein
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	6703-27-1^Y
ATC kod	none
PubChem	CID5745725
ChemSpider	4588962^Y
Sinonimi	6-acetylcodeine
Hemijski podaci
Formula	C₂₀H₂₃NO₄
Molarna masa	341,401
SMILES COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](OC(=O)C)[C@@H]5Oc1c2[C@@]45CCN3C
InChI InChI=1S/C20H23NO4/c1-11(22)24-16-7-5-13-14-10-12-4-6-15(23-3)18-17(12)20(13,19(16)25-18)8-9-21(14)2/h4-7,13-14,16,19H,8-10H2,1-3H3/t13-,14+,16-,19-,20+/m0/s1^Y Key:MFXFQKMUCYHPFQ-XIPNHXGNSA-N^Y

6-Monoacetilkodein jeorgansko jedinjenje, koje sadrži 20atoma ugljenika i imamolekulsku masu od 341,401Da.

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	0
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	2,0
Rastvorljivost^[2] (logS, log(mol/L))	-3,4
Polarna površina^[3] (PSA,Å²)	48,0

^Ghose, Arup K.; Viswanadhan, Vellarkad N.; Wendoloski, John J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods”.The Journal of Physical Chemistry A.102 (21): 3762—3772.Bibcode:1998JPCA..102.3762G.doi:10.1021/jp980230o.
^Tetko, Igor V.; Tanchuk, Vsevolod Yu.; Kasheva, Tamara N.; Villa, Alessandro E. P. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”.Journal of Chemical Information and Computer Sciences.41 (6): 1488—1493.PMID 11749573.doi:10.1021/ci000392t.
^Ertl, Peter; Rohde, Bernhard; Selzer, Paul (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”.Journal of Medicinal Chemistry.43 (20): 3714—3717.PMID 11020286.doi:10.1021/jm000942e.