7-PET

7-PET
Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	13965-63-4
ATC kod	None
PubChem	CID 203125
ChemSpider	21106246
Hemijski podaci
Formula	C31H39NO4
Molarna masa	489,646
	SMILES COc1ccc2C[C@H]3N(C)CC[C@]45C(Oc1c24)[C@@]6(CC[C@]35CC6C(C)(O)CCc7ccccc7)OC; ;
	InChI InChI=1S/C31H39NO4/c1-28(33,13-12-20-8-6-5-7-9-20)23-19-29-14-15-31(23,35-4)27-30(29)16-17-32(2)24(29)18-21-10-11-22(34-3)26(36-27)25(21)30/h5-11,23-24,27,33H,12-19H2,1-4H3/t23?,24-,27?,28?,29+,30-,31+/m1/s1 ; Key:CSZMZMPPNJFGRW-PRRJGGONSA-N ;

7-PET je organsko jedinjenje, koje sadrži 31 atom ugljenika i ima molekulsku masu od 489,646 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	1
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	4,2
Rastvorljivost^[2] (logS, log(mol/L))	-6,8
Polarna površina^[3] (PSA, Å²)	51,2

^ 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.