2-(4-acetylphenoxy)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase ID: 701618
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: N1([C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1)C(=O)COc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)COc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C22H30N2O4/c1-16(25)18-3-6-21(7-4-18)28-15-22(26)24-13-17-2-5-20(24)14-23(12-17)19-8-10-27-11-9-19/h3-4,6-7,17,19-20H,2,5,8-15H2,1H3/t17-,20+/m0/s1
• InChIKey: ANJGZQPTAJFLGN-FXAWDEMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-acetylphenoxy)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: 1-(4-{2-oxo-2-[(1S*,5R*)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethoxy}phenyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.080933
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.4141417
• LogD (pH = 7.4): -0.91752094
• Log P: 0.87000674
• Molar Refractivity: 106.9712 cm^3
• Polarizability: 41.76937 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.23
• LOG S: -4.78
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5