Nifekalant

Nifekalant
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	130636-43-0^Y
ATC kod	none
PubChem	CID 4486
UNII	5VZ7GZM43E^Y
Hemijski podaci
Formula	C₁₉H₂₇N₅O₅
Molarna masa	405,448
SMILES CN1C(=O)C=C(NCCN(CCO)CCCc2ccc(cc2)[N+](=O)[O-])N(C)C1=O
InChI InChI=1S/C19H27N5O5/c1-21-17(14-18(26)22(2)19(21)27)20-9-11-23(12-13-25)10-3-4-15-5-7-16(8-6-15)24(28)29/h5-8,14,20,25H,3-4,9-13H2,1-2H3^Y Key:OEBPANQZQGQPHF-UHFFFAOYSA-N^Y

Nifekalant je organsko jedinjenje, koje sadrži 19 atoma ugljenika i ima molekulsku masu od 405,448 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	7
Broj donora vodonika	2
Broj rotacionih veza	11
Particioni koeficijent^[1] (ALogP)	1,5
Rastvorljivost^[2] (logS, log(mol/L))	-3,3
Polarna površina^[3] (PSA, Å²)	121,9

^ 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.