N'-{1-azabicyclo[2.2.2]octan-3-yl}-N-cyclopentylbutanediamide

• ChemBase ID: 360616
• Molecular Formular: C16H27N3O2
• Molecular Mass: 293.40448
• Monoisotopic Mass: 293.21032712
• SMILES: C1(NC(=O)CCC(=O)NC2CCCC2)CN2CCC1CC2
• Canonical SMILES: O=C(NC1CN2CCC1CC2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C16H27N3O2/c20-15(17-13-3-1-2-4-13)5-6-16(21)18-14-11-19-9-7-12(14)8-10-19/h12-14H,1-11H2,(H,17,20)(H,18,21)
• InChIKey: WJTAPGAKCCSIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-{1-azabicyclo[2.2.2]octan-3-yl}-N-cyclopentylbutanediamide
• IUPAC Traditional name: N'-{1-azabicyclo[2.2.2]octan-3-yl}-N-cyclopentylsuccinamide
• Synonyms: N-1-azabicyclo[2.2.2]oct-3-yl-N'-cyclopentylsuccinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.539699
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3626451
• LogD (pH = 7.4): -0.5927036
• Log P: 0.1653348
• Molar Refractivity: 81.3583 cm^3
• Polarizability: 31.964077 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.88
• LOG S: -2.09
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5