 | |
| Identifikacija | |
|---|---|
| CAS broj · 165450-17-9 | |
| 3D model (Jmol) · interaktivna slika | |
| ECHA InfoCard · 100.109.344 | |
| E-brojevi · E961 (glazing agents, ...) | |
| PubChem[1][2] C ID · 9810996 | |
| UNII · VJ597D52EX | |
| SMILES COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C | |
| Svojstva | |
| Hemijska formula · C20H30N2O5 | |
| Molarna masa · 378,463 | |
| Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje materijala (na 25 °C [77 °F], 100 kPa). | |
| Reference infokutije |
Neotam je organsko jedinjenje, koje sadrži 20 atoma ugljenika i ima molekulsku masu od 378,463 Da.
Osobine#edit
| Osobina | Vrednost |
|---|---|
| Broj akceptora vodonika | 6 |
| Broj donora vodonika | 3 |
| Broj rotacionih veza | 12 |
| Particioni koeficijent[3] (ALogP) | -0,5 |
| Rastvorljivost[4] (logS, log(mol/L)) | -5,2 |
| Polarna površina[5] (PSA, Å2) | 104,7 |
Reference#edit
- ^ Li Q, Cheng T, Wang Y, Bryant SH (2010). „PubChem as a public resource for drug discovery.”. Drug Discov Today. 15 (23-24): 1052—7. PMID 20970519. doi:10.1016/j.drudis.2010.10.003.
- ^ Evan E. Bolton; Yanli Wang; Paul A. Thiessen; Stephen H. Bryant (2008). „Chapter 12 PubChem: Integrated Platform of Small Molecules and Biological Activities”. Annual Reports in Computational Chemistry. 4: 217—241. doi:10.1016/S1574-1400(08)00012-1.
- ^ 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.
Literatura#edit
- Clayden, Jonathan; Greeves, Nick; Warren, Stuart; Wothers, Peter (2001). Organic Chemistry (I изд.). Oxford University Press. ISBN 978-0-19-850346-0.
- Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th изд.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
- Katritzky A.R.; Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry (Second изд.). Academic Press. ISBN 0080429882.
Spoljašnje veze#edit
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