3',4'-Metilendioksi-α-pirolidinobutiofenon

3',4'-Metilendioksi-α-pirolidinobutiofenon
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	24622-60-4^Y
ATC kod	None
Hemijski podaci
Formula	C₁₅H₁₉NO₃
Molarna masa	261,316
SMILES CCC(N1CCCC1)C(=O)c2ccc3OCOc3c2
InChI InChI=1S/C15H19NO3/c1-2-12(16-7-3-4-8-16)15(17)11-5-6-13-14(9-11)19-10-18-13/h5-6,9,12H,2-4,7-8,10H2,1H3^Y Key:OLVLMDVPMCIBQW-UHFFFAOYSA-N^Y

3',4'-Metilendioksi-α-pirolidinobutiofenon je organsko jedinjenje, koje sadrži 15 atoma ugljenika i ima molekulsku masu od 261,316 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	0
Broj rotacionih veza	4
Particioni koeficijent^[1] (ALogP)	2,8
Rastvorljivost^[2] (logS, log(mol/L))	-2,3
Polarna površina^[3] (PSA, Å²)	38,8

^ 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.