Tiobutabarbital
Tiobutabarbital je organsko jedinjenje, koje sadrži 10 atoma ugljenika i ima molekulsku masu od 228,311 Da.
-Thiobutabarbital_Structural_Formula_V1.svg) | |
| Klinički podaci | |
|---|---|
| Drugs.com | Monografija |
| Identifikatori | |
| CAS broj | 2095-57-0  |
| ATC kod | none |
| PubChem | CID 3032373 |
| ChemSpider | 2297366 |
| UNII | 2N0251U7JH |
| Sinonimi | Thiobutabarbital, Inactin, Brevinarcon, 5-sec-Butyl-5-ethyl-2-thiobarbituric acid |
| Hemijski podaci | |
| Formula | C10H16N2O2S |
| Molarna masa | 228,311 |
| |
| |
Osobine
уреди| Osobina | Vrednost |
|---|---|
| Broj akceptora vodonika | 5 |
| Broj donora vodonika | 2 |
| Broj rotacionih veza | 3 |
| Particioni koeficijent[1] (ALogP) | 3,7 |
| Rastvorljivost[2] (logS, log(mol/L)) | -4,0 |
| Polarna površina[3] (PSA, Å2) | 97,3 |
Stereokemija
уредиTiobutabarbital sadrži stereocentar i sastoji se od dva enantiomera. Ovo je racemat, tj. Smjesa od 1: 1 ( R ) i ( S ) - oblik:[4]
| Enantiomeri Tiobutabarbita | |
|---|---|
-Thiobutabarbital_Structural_Formula_V1.svg) (R)-Form |
-Thiobutabarbital_Structural_Formula_V1.svg) (S)-Form |
Reference
уреди- ^ 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.
- ^ Шаблон:RömppOnline
Literatura
уреди- 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.
