O-1812 : Osobine, Reference, Literatura, Spoljašnje veze Википедија

O-1812

O-1812
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	342882-77-3^Y
ATC kod	None
PubChem	CID 9823107
Hemijski podaci
Formula	C₂₆H₄₂N₂O₂
Molarna masa	414,624
SMILES C[C@H](CO)NC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C(C)(C)CCCCC#N
InChI InChI=1S/C26H42N2O2/c1-24(23-29)28-25(30)19-15-12-10-8-6-4-5-7-9-11-13-16-20-26(2,3)21-17-14-18-22-27/h4-5,8-11,16,20,24,29H,6-7,12-15,17-19,21,23H2,1-3H3,(H,28,30)/b5-4-,10-8-,11-9-,20-16-/t24-/m1/s1^Y Key:WZQHSBKOWZOASP-QLZKPENWSA-N^Y

O-1812 je organsko jedinjenje, koje sadrži 26 atoma ugljenika i ima molekulsku masu od 414,624 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	2
Broj rotacionih veza	17
Particioni koeficijent^[1] (ALogP)	5,7
Rastvorljivost^[2] (logS, log(mol/L))	-9,7
Polarna površina^[3] (PSA, Å²)	73,1

^ 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.