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5-I-R91150

С Википедије, слободне енциклопедије

5-I-R91150
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	155928-24-8^Да
ATC kod	None
PubChem	CID132997
ChemSpider	117371^Да
Hemijski podaci
Formula	C₂₃H₂₉FIN₃O₂
Molarna masa	525,398
SMILES COc1cc(N)c(I)cc1\C(=N\C2(C)CCN(CCCc3ccc(F)cc3)CC2)\O
InChI InChI=1S/C23H29FIN3O2/c1-23(27-22(29)18-14-19(25)20(26)15-21(18)30-2)9-12-28(13-10-23)11-3-4-16-5-7-17(24)8-6-16/h5-8,14-15H,3-4,9-13,26H2,1-2H3,(H,27,29)^Да Key:MIPHZURHMMOGLS-UHFFFAOYSA-N^Да

5-I-R91150 jeorgansko jedinjenje, koje sadrži 23atoma ugljenika i imamolekulsku masu od 525,398Da.

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	2
Broj rotacionih veza	7
Particioni koeficijent^[1] (ALogP)	4,4
Rastvorljivost^[2] (logS, log(mol/L))	-7,6
Polarna površina^[3] (PSA,Å²)	71,1

^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.