2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-ylmethyl]-5,8-dimethylquinolin-4-ol

• ChemBase ID: 641657
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: c12c(c(cc(n1)CN1[C@H]3CC[C@@H]1CNC3)O)c(ccc2C)C
• Canonical SMILES: Cc1ccc(c2c1nc(CN1[C@@H]3CNC[C@H]1CC3)cc2O)C
• InChI: InChI=1S/C18H23N3O/c1-11-3-4-12(2)18-17(11)16(22)7-13(20-18)10-21-14-5-6-15(21)9-19-8-14/h3-4,7,14-15,19H,5-6,8-10H2,1-2H3,(H,20,22)/t14-,15+
• InChIKey: PSLJRYVRRWMHPO-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-ylmethyl]-5,8-dimethylquinolin-4-ol
• IUPAC Traditional name: 2-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-ylmethyl]-5,8-dimethylquinolin-4-ol
• Synonyms: 2-[(1R*,5S*)-3,8-diazabicyclo[3.2.1]oct-8-ylmethyl]-5,8-dimethylquinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.408388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2918857
• LogD (pH = 7.4): 0.9187569
• Log P: 2.6213586
• Molar Refractivity: 87.6999 cm^3
• Polarizability: 35.600796 Å^3
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -2.86
• Polar Surface Area: 48.39 Å^2
• Rotatable Bonds: 2