Taranabant : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Taranabant

Taranabant
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	701977-09-5^Y
ATC kod	A08AX (WHO)
PubChem	CID 11226090
UNII	X9U622S114^Y
Hemijski podaci
Formula	C₂₇H₂₅ClF₃N₃O₂
Molarna masa	515,955
SMILES C[C@H](NC(=O)C(C)(C)Oc1ccc(cn1)C(F)(F)F)[C@@H](Cc2ccc(Cl)cc2)c3cccc(c3)C#N
InChI InChI=1S/C27H25ClF3N3O2/c1-17(34-25(35)26(2,3)36-24-12-9-21(16-33-24)27(29,30)31)23(14-18-7-10-22(28)11-8-18)20-6-4-5-19(13-20)15-32/h4-13,16-17,23H,14H2,1-3H3,(H,34,35)/t17-,23+/m0/s1^Y Key:QLYKJCMUNUWAGO-GAJHUEQPSA-N^Y

Taranabant je organsko jedinjenje, koje sadrži 27 atoma ugljenika i ima molekulsku masu od 515,955 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	1
Broj rotacionih veza	9
Particioni koeficijent^[1] (ALogP)	6,6
Rastvorljivost^[2] (logS, log(mol/L))	-10,1
Polarna površina^[3] (PSA, Å²)	75,0

^ 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.