Koronaridin : Osobine, Reference, Literatura, Spoljašnje veze Википедија

Koronaridin

Klinički podaci
Drugs.com	Monografija
Identifikatori
CAS broj	467-77-6^Y
ATC kod	None
PubChem	CID 73489
ChemSpider	66179^Y
ChEMBL	CHEMBL364613^Y
Hemijski podaci
Formula	C₂₁H₂₆N₂O₂
Molarna masa	338,443
SMILES CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@](C2)([C@H]13)C(=O)OC
InChI InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19-,21+/m0/s1^Y Key:NVVDQMVGALBDGE-KSWFMABOSA-N^Y

Koronaridin

Klinički podaci

Drugs.com

Monografija

Identifikatori

467-77-6^Y

None

PubChem

CID 73489

ChemSpider

66179^Y

ChEMBL

CHEMBL364613^Y

Hemijski podaci

C₂₁H₂₆N₂O₂

338,443

SMILES

InChI

InChI=1S/C21H26N2O2/c1-3-14-10-13-11-21(20(24)25-2)18-16(8-9-23(12-13)19(14)21)15-6-4-5-7-17(15)22-18/h4-7,13-14,19,22H,3,8-12H2,1-2H3/t13-,14-,19-,21+/m0/s1^Y
Key:NVVDQMVGALBDGE-KSWFMABOSA-N^Y

Osobina	Vrednost
Broj akceptora vodonika	3
Broj donora vodonika	1
Broj rotacionih veza	3
Particioni koeficijent^[1] (ALogP)	4,1
Rastvorljivost^[2] (logS, log(mol/L))	-4,3
Polarna površina^[3] (PSA, Å²)	45,3

Osobina

Vrednost

Particioni koeficijent^[1] (ALogP)

4,1

Rastvorljivost^[2] (logS, log(mol/L))

-4,3

Polarna površina^[3] (PSA, Å²)

45,3

Reference

^ 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

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.