N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

• ChemBase ID: 546719
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1c(onc1CN(C1CN2CCC1CC2)Cc1cnccc1)c1occc1
• Canonical SMILES: c1ccc(cn1)CN(C1CN2CCC1CC2)Cc1noc(n1)c1ccco1
• InChI: InChI=1S/C20H23N5O2/c1-3-15(11-21-7-1)12-25(17-13-24-8-5-16(17)6-9-24)14-19-22-20(27-23-19)18-4-2-10-26-18/h1-4,7,10-11,16-17H,5-6,8-9,12-14H2
• InChIKey: UVKHMYIDRATBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: N-{[5-(2-furyl)-1,2,4-oxadiazol-3-yl]methyl}-N-(3-pyridinylmethyl)quinuclidin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.1392592
• LogD (pH = 7.4): 0.57998675
• Log P: 2.144645
• Molar Refractivity: 112.646 cm^3
• Polarizability: 39.463097 Å^3
• Polar Surface Area: 71.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.08
• LOG S: -1.33
• Polar Surface Area: 71.43 Å^2
• Rotatable Bonds: 6