Ergokriptin : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Ergokriptin

Ergokriptin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	511-09-1^Y
ATC kod	None
PubChem	CID 134551
ChemSpider	118591^Y
Hemijski podaci
Formula	C₃₂H₄₁N₅O₅
Molarna masa	575,698
SMILES CC(C)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/C32H41N5O5/c1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20/h6,8-9,13,15,17-18,20,24-26,33,41H,7,10-12,14,16H2,1-5H3,(H,34,38)/t20-,24-,25+,26+,31+,32-/m1/s1^Y Key:YDOTUXAWKBPQJW-UBZHOFOGSA-N^Y

Ergokriptin je organsko jedinjenje, koje sadrži 32 atoma ugljenika i ima molekulsku masu od 575,698 Da.

Osobine

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