Alobarbital

Alobarbital
Klinički podaci


Drugs.com	Monografija
Identifikatori
CAS broj	52-43-7^Y
ATC kod	N05CA21 (WHO)
PubChem	CID 5842
ChemSpider	5635^Y
UNII	8NT43GG2HA^Y
KEGG	D02817^Y
ChEMBL	CHEMBL267719^Y
Sinonimi	5,5-Diallylbarbituric acid, Allobarbital
Hemijski podaci
Formula	C₁₀H₁₂N₂O₃
Molarna masa	208,214
SMILES OC1=NC(=O)N=C(O)C1(CC=C)CC=C
InChI InChI=1S/C10H12N2O3/c1-3-5-10(6-4-2)7(13)11-9(15)12-8(10)14/h3-4H,1-2,5-6H2,(H2,11,12,13,14,15)^Y Key:FDQGNLOWMMVRQL-UHFFFAOYSA-N^Y

Alobarbital je organsko jedinjenje, koje sadrži 10 atoma ugljenika i ima molekulsku masu od 208,214 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	2
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	2,2
Rastvorljivost^[2] (logS, log(mol/L))	-2,6
Polarna površina^[3] (PSA, Å²)	82,3

^ 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.