Kafedrin

Kafedrin
Klinički podaci

Drugs.com	Monografija
Identifikatori
CAS broj	58166-83-9^Y
ATC kod	C01CA21 (WHO)
PubChem	CID 5489638
ChemSpider	4590188^Y
UNII	0UYY5V4U2Q^Y
Sinonimi	norephendrinetheophylline
Hemijski podaci
Formula	C₁₈H₂₃N₅O₃
Molarna masa	357,407
SMILES C[C@H](NCCn1cnc2N(C)C(=O)N(C)C(=O)c12)[C@H](O)c3ccccc3
InChI InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15-/m0/s1^Y Key:UJSKUDDDPKGBJY-WFASDCNBSA-N^Y

Kafedrin je organsko jedinjenje, koje sadrži 18 atoma ugljenika i ima molekulsku masu od 357,407 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	5
Broj donora vodonika	2
Broj rotacionih veza	6
Particioni koeficijent^[1] (ALogP)	1,0
Rastvorljivost^[2] (logS, log(mol/L))	-3,2
Polarna površina^[3] (PSA, Å²)	90,7

^ 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.

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.