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ALD-52

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ALD-52
Klinički podaci


Drugs.com	Monografija
Identifikatori
CAS broj	3270-02-8^Да
ATC kod	None
PubChem	CID201111
ChemSpider	174121^Да
Sinonimi	1-Acetyl-N,N-diethyllysergamide, ALD,N-acetyl-LSD, Acetyl lysergic acid diethylamide, d-acetyl lysergic acid diethylamide, d-acetyldiethyllysergamide
Hemijski podaci
Formula	C₂₂H₂₇N₃O₂
Molarna masa	365,469
SMILES CCN(CC)C(=O)[C@H]1CN(C)[C@@H]2Cc3cn(C(=O)C)c4cccc(C2=C1)c34
InChI InChI=1S/C22H27N3O2/c1-5-24(6-2)22(27)16-10-18-17-8-7-9-19-21(17)15(13-25(19)14(3)26)11-20(18)23(4)12-16/h7-10,13,16,20H,5-6,11-12H2,1-4H3/t16-,20-/m1/s1^Да Key:FJOWXGYLIWJFCH-OXQOHEQNSA-N^Да

ALD-52 jeorgansko jedinjenje, koje sadrži 22atoma ugljenika i imamolekulsku masu od 365,469Da.

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	0
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	2,6
Rastvorljivost^[2] (logS, log(mol/L))	-4,3
Polarna površina^[3] (PSA,Å²)	45,5

^Ghose, Arup K.; Viswanadhan, Vellarkad N.; Wendoloski, John J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods”.The Journal of Physical Chemistry A.102 (21): 3762—3772.Bibcode:1998JPCA..102.3762G.doi:10.1021/jp980230o.
^Tetko, Igor V.; Tanchuk, Vsevolod Yu.; Kasheva, Tamara N.; Villa, Alessandro E. P. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”.Journal of Chemical Information and Computer Sciences.41 (6): 1488—1493.PMID 11749573.doi:10.1021/ci000392t.
^Ertl, Peter; Rohde, Bernhard; Selzer, Paul (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”.Journal of Medicinal Chemistry.43 (20): 3714—3717.PMID 11020286.doi:10.1021/jm000942e.