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

• ChemBase ID: 440921
• Molecular Formular: C20H29N5O
• Molecular Mass: 355.47716
• Monoisotopic Mass: 355.23721057
• SMILES: n1c(noc1C(C)(C)C)CN(C1CN2CCC1CC2)Cc1cnccc1
• Canonical SMILES: CC(c1onc(n1)CN(C1CN2CCC1CC2)Cc1cccnc1)(C)C
• InChI: InChI=1S/C20H29N5O/c1-20(2,3)19-22-18(23-26-19)14-25(12-15-5-4-8-21-11-15)17-13-24-9-6-16(17)7-10-24/h4-5,8,11,16-17H,6-7,9-10,12-14H2,1-3H3
• InChIKey: CGNRQFIUFSEHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: N-[(5-tert-butyl-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): -0.23640142
• LogD (pH = 7.4): 1.4567943
• Log P: 3.021255
• Molar Refractivity: 103.2966 cm^3
• Polarizability: 39.582222 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.33
• LOG S: -1.47
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 6