Gelsemin : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Gelsemin

Gelsemin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	509-15-9^Y
ATC kod	none
PubChem	CID 279057
Hemijski podaci
Formula	C₂₀H₂₂N₂O₂
Molarna masa	322,401
SMILES CN1C[C@@]2(C=C)[C@@H]3C[C@H]4OCC3C1[C@@H]2[C@@]45C(=O)Nc6ccccc56
InChI InChI=1S/C20H22N2O2/c1-3-19-10-22(2)16-11-9-24-15(8-13(11)19)20(17(16)19)12-6-4-5-7-14(12)21-18(20)23/h3-7,11,13,15-17H,1,8-10H2,2H3,(H,21,23)/t11?,13-,15-,16?,17+,19+,20+/m1/s1^Y Key:NFYYATWFXNPTRM-WKRGLROPSA-N^Y

Gelsemin je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 322,401 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	1
Broj rotacionih veza	1
Particioni koeficijent^[1] (ALogP)	0,9
Rastvorljivost^[2] (logS, log(mol/L))	-2,8
Polarna površina^[3] (PSA, Å²)	41,6

^ 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.