Kromakalim

Kromakalim
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	94470-67-4^Y
ATC kod	none
PubChem	CID 71191
ChemSpider	64327^Y
UNII	0G4X367WA3^Y
ChEMBL	CHEMBL11684^Y
Hemijski podaci
Formula	C₁₆H₁₈N₂O₃
Molarna masa	286,326
SMILES CC1(C)Oc2ccc(cc2[C@@H]([C@H]1O)N3CCCC3=O)C#N
InChI InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3/t14-,15+/m0/s1^Y Key:TVZCRIROJQEVOT-LSDHHAIUSA-N^Y

Kromakalim je organsko jedinjenje, koje sadrži 16 atoma ugljenika i ima molekulsku masu od 286,326 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	1
Broj rotacionih veza	1
Particioni koeficijent^[1] (ALogP)	1,2
Rastvorljivost^[2] (logS, log(mol/L))	-2,6
Polarna površina^[3] (PSA, Å²)	73,6

^ 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.