Pentolinijum je organsko jedinjenje, koje sadrži 15 atoma ugljenika i ima molekulsku masu od 240,428 Da.[1][2]

Pentolinijum
Klinički podaci
Drugs.comMonografija
Identifikatori
CAS broj52-62-0 ДаY
ATC kodNone
PubChemCID 5850
DrugBankDB01090 ДаY
ChemSpider5641 ДаY
ChEMBLCHEMBL1271 ДаY
Hemijski podaci
FormulaC15H32N2
Molarna masa240,428
  • C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1
  • InChI=1S/C15H32N2/c1-16(12-6-7-13-16)10-4-3-5-11-17(2)14-8-9-15-17/h3-15H2,1-2H3/q+2 ДаY
  • Key:XSBSKEQEUFOSDD-UHFFFAOYSA-N ДаY
Fizički podaci
Tačka topljenja213 °C (415 °F)
Osobina Vrednost
Broj akceptora vodonika 0
Broj donora vodonika 0
Broj rotacionih veza 6
Particioni koeficijent[3] (ALogP) -0,2
Rastvorljivost[4] (logS, log(mol/L)) -7,0
Polarna površina[5] (PSA, Å2) 0,0

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. 
  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. 
  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. 
  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. 

Literatura

уреди

Spoljašnje veze

уреди