Heksociklijum

Heksociklijum
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	6004-98-4^Y
ATC kod	A03AB10 (WHO)
PubChem	CID 24199
IUPHAR/BPS	323
UNII	LL3147PI1T^Y
ChEMBL	CHEMBL1201325^Y
Hemijski podaci
Formula	C₂₀H₃₃N₂O
Molarna masa	317,489
SMILES C[N+]1(C)CCN(CC(O)(C2CCCCC2)c3ccccc3)CC1
InChI InChI=1S/C20H33N2O/c1-22(2)15-13-21(14-16-22)17-20(23,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3,5-6,9-10,19,23H,4,7-8,11-17H2,1-2H3/q+1^Y Key:ZRYHPQCHHOKSMD-UHFFFAOYSA-N^Y

Heksociklijum je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 317,489 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	1
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	2,0
Rastvorljivost^[2] (logS, log(mol/L))	-5,5
Polarna površina^[3] (PSA, Å²)	23,5

^ 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.