Difluoropin : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Difluoropin

Difluoropin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	156774-35-5^Y
ATC kod	none
PubChem	CID 190851
Sinonimi	(S)-(+)-2β-Carbomethoxy-3α-(bis(4-fluorophenyl)methoxy)tropane
Hemijski podaci
Formula	C₂₃H₂₅F₂NO₃
Molarna masa	401,446
SMILES COC(=O)[C@@H]1[C@H](C[C@H]2CC[C@@H]1N2C)OC(c3ccc(F)cc3)c4ccc(F)cc4
InChI InChI=1S/C23H25F2NO3/c1-26-18-11-12-19(26)21(23(27)28-2)20(13-18)29-22(14-3-7-16(24)8-4-14)15-5-9-17(25)10-6-15/h3-10,18-22H,11-13H2,1-2H3/t18-,19+,20+,21+/m1/s1^Y Key:XSYGBVSQKPLETJ-ANULTFPQSA-N^Y

Difluoropin je organsko jedinjenje, koje sadrži 23 atoma ugljenika i ima molekulsku masu od 401,446 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	4
Broj donora vodonika	0
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	4,1
Rastvorljivost^[2] (logS, log(mol/L))	-5,4
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.