2-(2-ethyl-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: 641415
• Molecular Formular: C19H30N4O2
• Molecular Mass: 346.4671
• Monoisotopic Mass: 346.23687622
• SMILES: N1(C(=O)Cn2c(ncc2)CC)[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C19H30N4O2/c1-2-18-20-7-8-21(18)14-19(24)23-12-15-3-4-17(23)13-22(11-15)16-5-9-25-10-6-16/h7-8,15-17H,2-6,9-14H2,1H3/t15-,17+/m0/s1
• InChIKey: KODFRFBRVKFRGY-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethyl-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-(2-ethylimidazol-1-yl)-1-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• Synonyms: (1S*,5R*)-6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-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): -3.9498966
• LogD (pH = 7.4): -1.8046635
• Log P: 0.3988371
• Molar Refractivity: 97.0243 cm^3
• Polarizability: 37.77622 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.6
• LOG S: -3.95
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4