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

• ChemBase ID: 579923
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: N1(C(=O)Cn2cncc2)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1)Cn1cncc1
• InChI: InChI=1S/C17H26N4O2/c22-17(12-19-6-5-18-13-19)21-10-14-1-2-16(21)11-20(9-14)15-3-7-23-8-4-15/h5-6,13-16H,1-4,7-12H2/t14-,16+/m0/s1
• InChIKey: LZBCAFRHCPXFFR-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC Traditional name: 2-(imidazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-(1H-imidazol-1-ylacetyl)-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -4.3148613
• LogD (pH = 7.4): -2.5123823
• Log P: -0.4247635
• Molar Refractivity: 87.9567 cm^3
• Polarizability: 34.176758 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.99
• LOG S: -3.22
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3