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

• ChemBase ID: 341387
• Molecular Formular: C18H25N5OS
• Molecular Mass: 359.489
• Monoisotopic Mass: 359.17798145
• SMILES: n1c(onc1CSC)CN(C1CN2CCC1CC2)Cc1cnccc1
• Canonical SMILES: CSCc1noc(n1)CN(C1CN2CCC1CC2)Cc1cccnc1
• InChI: InChI=1S/C18H25N5OS/c1-25-13-17-20-18(24-21-17)12-23(10-14-3-2-6-19-9-14)16-11-22-7-4-15(16)5-8-22/h2-3,6,9,15-16H,4-5,7-8,10-13H2,1H3
• InChIKey: XSONARWWCFBVCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4929744
• LogD (pH = 7.4): 0.25015318
• Log P: 1.7974342
• Molar Refractivity: 102.0744 cm^3
• Polarizability: 39.04228 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.75
• LOG S: -1.01
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 7