Dimetilheptilpiran : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Dimetilheptilpiran

Dimetilheptilpiran
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	32904-22-6^Y
ATC kod	none
PubChem	CID 36276
ChemSpider	33359^Y
Hemijski podaci
Formula	C₂₅H₃₈O₂
Molarna masa	370,568
SMILES CCCCCC(C)C(C)c1cc(O)c2C3=C(CCC(C)C3)C(C)(C)Oc2c1
InChI InChI=1S/C25H38O2/c1-7-8-9-10-17(3)18(4)19-14-22(26)24-20-13-16(2)11-12-21(20)25(5,6)27-23(24)15-19/h14-18,26H,7-13H2,1-6H3^Y Key:QBEFIFWEOSUTKV-UHFFFAOYSA-N^Y

Dimetilheptilpiran je organsko jedinjenje, koje sadrži 25 atoma ugljenika i ima molekulsku masu od 370,568 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	1
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	7,8
Rastvorljivost^[2] (logS, log(mol/L))	-7,5
Polarna površina^[3] (PSA, Å²)	29,5

^ 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.