Barnidipin : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Barnidipin

Barnidipin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	104713-75-9^Y
ATC kod	C08CA12 (WHO)
PubChem	CID 443869
ChemSpider	391959^Y
UNII	2VBY96ASWJ^Y
Hemijski podaci
Formula	C₂₇H₂₉N₃O₆
Molarna masa	491,536
SMILES COC(=O)C1=C(C)NC(=C([C@H]1c2cccc(c2)[N+](=O)[O-])C(=O)O[C@H]3CCN(Cc4ccccc4)C3)C
InChI InChI=1S/C27H29N3O6/c1-17-23(26(31)35-3)25(20-10-7-11-21(14-20)30(33)34)24(18(2)28-17)27(32)36-22-12-13-29(16-22)15-19-8-5-4-6-9-19/h4-11,14,22,25,28H,12-13,15-16H2,1-3H3/t22-,25-/m0/s1^Y Key:VXMOONUMYLCFJD-DHLKQENFSA-N^Y

Barnidipin je organsko jedinjenje, koje sadrži 27 atoma ugljenika i ima molekulsku masu od 491,536 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	8
Broj donora vodonika	1
Broj rotacionih veza	9
Particioni koeficijent^[1] (ALogP)	3,4
Rastvorljivost^[2] (logS, log(mol/L))	-6,1
Polarna površina^[3] (PSA, Å²)	113,7

^ 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.