(1S,5R)-3-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 824612
• Molecular Formular: C19H25ClN4O2
• Molecular Mass: 376.8804
• Monoisotopic Mass: 376.16660374
• SMILES: c1(nc(on1)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC)c1c(Cl)cccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1onc(n1)c1ccccc1Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-25-9-8-24-11-14-6-7-15(24)12-23(10-14)13-18-21-19(22-26-18)16-4-2-3-5-17(16)20/h2-5,14-15H,6-13H2,1H3/t14-,15+/m0/s1
• InChIKey: NJWWAUHJRAKURV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-{[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.019225387
• LogD (pH = 7.4): 1.7458255
• Log P: 3.087415
• Molar Refractivity: 113.6747 cm^3
• Polarizability: 40.1487 Å^3
• Polar Surface Area: 54.63 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: 2.9
• LOG S: -3.42
• Polar Surface Area: 54.63 Å^2
• Rotatable Bonds: 6