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

• ChemBase ID: 448089
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1c(noc1CN(C1CN2CCC1CC2)Cc1cnccc1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CN(C1CN2CCC1CC2)Cc1cccnc1)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)19-21-18(25-22-19)13-24(11-15-4-3-7-20-10-15)17-12-23-8-5-16(17)6-9-23/h3-4,7,10,14,16-17H,5-6,8-9,11-13H2,1-2H3
• InChIKey: LFJKMOOSKUFRAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• IUPAC Traditional name: N-[(3-isopropyl-1,2,4-oxadiazol-5-yl)methyl]-N-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
• Synonyms: N-[(3-isopropyl-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): -0.86502695
• LogD (pH = 7.4): 0.8823289
• Log P: 2.4313407
• Molar Refractivity: 98.7956 cm^3
• Polarizability: 37.740902 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: 1.98
• LOG S: -1.07
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 6