Nitrocefin je organsko jedinjenje, koje sadrži 13 atoma ugljenika i ima molekulsku masu od 326,391 Da.[1][2]

Nitrocefin
Klinički podaci
Drugs.comMonografija
Identifikatori
ATC kodNone
PubChemCID 5288990
DrugBankDB04742 ДаY
ChemSpider4451047 ДаY
Hemijski podaci
FormulaC13H14N2O4S2
Molarna masa326,391
  • [H][C@@](NC(=O)CC1=CC=CS1)(C=O)[C@@]1([H])SCCC(=N1)C(O)=O
  • InChI=1S/C13H14N2O4S2/c16-7-10(12-15-9(13(18)19)3-5-21-12)14-11(17)6-8-2-1-4-20-8/h1-2,4,7,10,12H,3,5-6H2,(H,14,17)(H,18,19)/t10-,12-/m1/s1 ДаY
  • Key:QIZKCGBBVPUBJL-ZYHUDNBSSA-N ДаY

Osobine уреди

Osobina Vrednost
Broj akceptora vodonika 6
Broj donora vodonika 2
Broj rotacionih veza 6
Particioni koeficijent[3] (ALogP) 1,2
Rastvorljivost[4] (logS, log(mol/L)) -3,9
Polarna površina[5] (PSA, Å2) 149,4

Reference уреди

  1. ^ Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS (2011). „DrugBank 3.0: a comprehensive resource for omics research on drugs”. Nucleic Acids Res. 39 (Database issue): D1035—41. PMC 3013709 . PMID 21059682. doi:10.1093/nar/gkq1126.  уреди
  2. ^ David S. Wishart; Craig Knox; An Chi Guo; Dean Cheng; Savita Shrivastava; Dan Tzur; Bijaya Gautam; Murtaza Hassanali (2008). „DrugBank: a knowledgebase for drugs, drug actions and drug targets”. Nucleic acids research. 36 (Database issue): D901—6. PMC 2238889 . PMID 18048412. doi:10.1093/nar/gkm958.  уреди
  3. ^ 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. 
  4. ^ 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.  уреди
  5. ^ 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.  уреди

Literatura уреди

Spoljašnje veze уреди