Ergokornin

Ergokornin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	564-36-3^Y
ATC kod	None
PubChem	CID 73453
ChemSpider	66155^Y
Hemijski podaci
Formula	C₃₁H₃₉N₅O₅
Molarna masa	561,672
SMILES CC(C)[C@@H]1N2C(=O)[C@](O[C@]2(O)[C@@H]3CCCN3C1=O)(\N=C(/O)\[C@H]4CN(C)[C@@H]5Cc6c[nH]c7cccc(C5=C4)c67)C(C)C
InChI InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30+,31-/m1/s1^Y Key:UJYGDMFEEDNVBF-IAUAPKAESA-N^Y

Ergokornin je organsko jedinjenje, koje sadrži 31 atom ugljenika i ima molekulsku masu od 561,672 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	7
Broj donora vodonika	3
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	4,1
Rastvorljivost^[2] (logS, log(mol/L))	-4,5
Polarna površina^[3] (PSA, Å²)	121,7

^ 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.