Sulbutiamin

Sulbutiamin

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	3286-46-2^Y
ATC kod	A11DA02 (WHO)
PubChem	CID 71124
ChemSpider	16736830^Y
UNII	42NCM1BW43^Y
KEGG	D01319^Y
Sinonimi	Arcalion, bisibuthiamine, enerion, youvitan
Hemijski podaci
Formula	C32H46N8O6S2
Molarna masa	702,888
SMILES CC(C)C(=O)OCC\C(=C(/C)\N(CC1=CN=C(C)NC1=N)C=O)\SS\C(=C(\C)/N(CC2=CN=C(C)NC2=N)C=O)\CCOC(=O)C(C)C
InChI InChI=1S/C32H46N8O6S2/c1-19(2)31(43)45-11-9-27(21(5)39(17-41)15-25-13-35-23(7)37-29(25)33)47-48-28(10-12-46-32(44)20(3)4)22(6)40(18-42)16-26-14-36-24(8)38-30(26)34/h13-14,17-20H,9-12,15-16H2,1-8H3,(H2,33,35,37)(H2,34,36,38)/b27-21-,28-22-^Y Key:CKHJPWQVLKHBIH-ZDSKVHJSSA-N^Y

Sulbutiamin je organsko jedinjenje, koje sadrži 32 atoma ugljenika i ima molekulsku masu od 702,888 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	12
Broj donora vodonika	4
Broj rotacionih veza	19
Particioni koeficijent[1] (ALogP)	0,3
Rastvorljivost[2] (logS, log(mol/L))	-5,0
Polarna površina[3] (PSA, Å^2)	240,3

Reference

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. 
2. 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. 
3. 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

• 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. 

Spoljašnje veze

• Sulbutiamine

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