Metabolite N-monodesmethyl bedaquiline
- Name
- N-monodesmethyl bedaquiline
- Description
- Not Available
- Structure
Structure for N-monodesmethyl bedaquiline
- Synonyms
- Not Available
- UNII
- W96L2O9I1E
- CAS number
- Not Available
- Weight
- Average: 541.489
Monoisotopic: 540.141241 - Chemical Formula
- C31H29BrN2O2
- InChI Key
- GOBOQBZOZDRXCQ-BVRKHOPBSA-N
- InChI
- InChI=1S/C31H29BrN2O2/c1-33-18-17-31(35,27-14-8-12-21-9-6-7-13-25(21)27)29(22-10-4-3-5-11-22)26-20-23-19-24(32)15-16-28(23)34-30(26)36-2/h3-16,19-20,29,33,35H,17-18H2,1-2H3/t29-,31-/m1/s1
- IUPAC Name
- (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(methylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol
- SMILES
- CNCC[C@](O)([C@H](C1=CC=CC=C1)C1=CC2=C(C=CC(Br)=C2)N=C1OC)C1=CC=CC2=C1C=CC=C2
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 32701406
- Predicted Properties
Property Value Source logP 6.75 Chemaxon pKa (Strongest Acidic) 13.61 Chemaxon pKa (Strongest Basic) 9.69 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 54.38 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 148.73 m3·mol-1 Chemaxon Polarizability 55.48 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon