CAS 130-95-0|(R)-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol|Quinine|(R)-[(2S,4S,5R)-1-Aza-5-vinylbicyclo[2.2.2]oct-2-yl](6-methoxyquinolin-4-yl)methanol|(R)...

General Information

Structure

Molecular Formula

C₂₀H₂₄N₂O₂

Molecular Mass

324.41676

Exact Mass

324.18377802

Charge

InChI

InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14?,19+,20-/m1/s1

InChIKey

LOUPRKONTZGTKE-WTLRTRQQSA-N

Canonic Smiles

C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O

Isomeric Smiles

N12[C@H]([C@@H](c3c4c(ncc3)ccc(c4)OC)O)C[C@H]([C@@H](C1)C=C)CC2

Calculated Properties

JChem

Acid pKa

13.892048

H Acceptors

H Donor

LogD (pH = 5.5)

-0.7213722

LogD (pH = 7.4)

0.863951

Log P

2.513464

Molar Refractivity

94.6936

Polarizability

38.350784

Polar Surface Area

45.59

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC Traditional name

(R)-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol

IUPAC name

(R)-[(2S,4R,5S)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl](6-methoxyquinolin-4-yl)methanol

Synonyms

(R)-[(2S,4S,5R)-1-Aza-5-vinylbicyclo[2.2.2]oct-2-yl](6-methoxyquinolin-4-yl)methanolQuinine(R)-[(2S,4S,5R)-1-Aza-5-ethenylbicyclo[2.2.2]oct-2-yl](6-methoxyquinolin-4-yl)methanol

Names and Identifiers

Registration numbers

CAS Number

MDL Number

PubChem CID

PubChem SID

Registration numbers

Properties