Metabolite 3-hydroxyquinine

Name
3-hydroxyquinine
Description
Not Available
Structure
Thumb
Synonyms
Not Available
UNII
Not Available
CAS number
78549-61-8
Weight
Average: 340.4162
Monoisotopic: 340.178692644
Chemical Formula
C20H24N2O3
InChI Key
BSRUJCFCZKMFMB-YGHPHNMRSA-N
InChI
InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20+/m0/s1
IUPAC Name
(3S,4S,6S)-3-ethenyl-6-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILES
[H][C@@]12CCN(C[C@]1(O)C=C)[C@@]([H])(C2)[C@H](O)C1=C2C=C(OC)C=CC2=NC=C1
Reactions
External Links
KEGG Compound
C07344
ChemSpider
19988260
ChEBI
17685
ZINC
ZINC000003869270
Predicted Properties
PropertyValueSource
Water Solubility1.14 mg/mLALOGPS
logP2.24ALOGPS
logP1.67ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)13.55ChemAxon
pKa (Strongest Basic)8.63ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area65.82 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity95.91 m3·mol-1ChemAxon
Polarizability36.23 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon