Lizerginska kiselina 2,4-dimetilazetidid

Lizerginska kiselina 2,4-dimetilazetidid
Klinički podaci

Drugs.com	acid 2,4-dimethylazetidide.html Monografija
Identifikatori
CAS broj	470666-31-0^Y
ATC kod	None
PubChem	CID 10472143
Sinonimi	Lysergic acid 2,4-dimethylazetidine
Hemijski podaci
Formula	C₂₁H₂₅N₃O
Molarna masa	335,443
SMILES CC1CC(C)N1C(=O)C2CN(C)C3Cc4c[nH]c5cccc(C3=C2)c45
InChI InChI=1S/C21H25N3O/c1-12-7-13(2)24(12)21(25)15-8-17-16-5-4-6-18-20(16)14(10-22-18)9-19(17)23(3)11-15/h4-6,8,10,12-13,15,19,22H,7,9,11H2,1-3H3^Y Key:DUKNIHFTDAXJON-UHFFFAOYSA-N^Y

Lizerginska kiselina 2,4-dimetilazetidid je organsko jedinjenje, koje sadrži 21 atom ugljenika i ima molekulsku masu od 335,443 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	2
Broj donora vodonika	1
Broj rotacionih veza	1
Particioni koeficijent^[1] (ALogP)	2,5
Rastvorljivost^[2] (logS, log(mol/L))	-3,4
Polarna površina^[3] (PSA, Å²)	39,3

^ 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.