3-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-1-azabicyclo[2.2.2]octane

• ChemBase ID: 687087
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: N1(C2CN3CCC2CC3)CCN(Cc2cnc(nc2)c2occc2)CC1
• Canonical SMILES: c1coc(c1)c1ncc(cn1)CN1CCN(CC1)C1CN2CCC1CC2
• InChI: InChI=1S/C20H27N5O/c1-2-19(26-11-1)20-21-12-16(13-22-20)14-24-7-9-25(10-8-24)18-15-23-5-3-17(18)4-6-23/h1-2,11-13,17-18H,3-10,14-15H2
• InChIKey: NGHCHCQEFQGHSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: 3-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)-1-azabicyclo[2.2.2]octane
• Synonyms: 3-(4-{[2-(2-furyl)-5-pyrimidinyl]methyl}-1-piperazinyl)quinuclidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.5188954
• LogD (pH = 7.4): -0.6407337
• Log P: 1.5626135
• Molar Refractivity: 113.0874 cm^3
• Polarizability: 40.18849 Å^3
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.07
• LOG S: -0.71
• Polar Surface Area: 48.64 Å^2
• Rotatable Bonds: 4