(1R,9aR)-1-{[(2-methylpyridin-3-yl)oxy]methyl}-octahydro-1H-quinolizine

• ChemBase ID: 765433
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: N12[C@@H]([C@H](COc3c(nccc3)C)CCC1)CCCC2
• Canonical SMILES: Cc1ncccc1OC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C16H24N2O/c1-13-16(8-4-9-17-13)19-12-14-6-5-11-18-10-3-2-7-15(14)18/h4,8-9,14-15H,2-3,5-7,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: ZJFYCSILPSNACE-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9aR)-1-{[(2-methylpyridin-3-yl)oxy]methyl}-octahydro-1H-quinolizine
• IUPAC Traditional name: (1R,9aR)-1-{[(2-methylpyridin-3-yl)oxy]methyl}-octahydro-1H-quinolizine
• Synonyms: (1R,9aR)-1-{[(2-methylpyridin-3-yl)oxy]methyl}octahydro-2H-quinolizine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4424839
• LogD (pH = 7.4): 0.15399757
• Log P: 2.168369
• Molar Refractivity: 76.9383 cm^3
• Polarizability: 30.364702 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.98
• LOG S: -2.64
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 3