Heksetidin

Heksetidin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	141-94-6^Y
ATC kod	A01AB12 (WHO)
PubChem	CID 3607
UNII	852A84Y8LS^Y
Hemijski podaci
Formula	C₂₁H₄₅N₃
Molarna masa	339,602
SMILES CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1
InChI InChI=1S/C21H45N3/c1-6-10-12-19(8-3)14-23-16-21(5,22)17-24(18-23)15-20(9-4)13-11-7-2/h19-20H,6-18,22H2,1-5H3^Y Key:DTOUUUZOYKYHEP-UHFFFAOYSA-N^Y

Heksetidin je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 339,602 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	1
Broj rotacionih veza	12
Particioni koeficijent^[1] (ALogP)	5,7
Rastvorljivost^[2] (logS, log(mol/L))	-5,5
Polarna površina^[3] (PSA, Å²)	32,5

^ 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.