SR9009

SR9009
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	1379686-30-2^Y
ATC kod	None
PubChem	CID 57394020
ChemSpider	28487410^Y
ChEMBL	CHEMBL1961796^Y
Hemijski podaci
Formula	C₂₀H₂₄ClN₃O₄S
Molarna masa	437,940
SMILES CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc3ccc(s3)[N+](=O)[O-])C1
InChI InChI=1S/C20H24ClN3O4S/c1-2-28-20(25)23-10-9-16(13-23)12-22(11-15-3-5-17(21)6-4-15)14-18-7-8-19(29-18)24(26)27/h3-8,16H,2,9-14H2,1H3^Y Key:MMJJNHOIVCGAAP-UHFFFAOYSA-N^Y

SR9009 je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 437,940 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	0
Broj rotacionih veza	9
Particioni koeficijent^[1] (ALogP)	4,4
Rastvorljivost^[2] (logS, log(mol/L))	-5,6
Polarna površina^[3] (PSA, Å²)	106,8

^ 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.