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

• ChemBase ID: 625560
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)Cn3c(ncc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-2-19-22-10-11-23(19)15-20(26)25-13-16-8-9-18(25)14-24(12-16)21(27)17-6-4-3-5-7-17/h3-7,10-11,16,18H,2,8-9,12-15H2,1H3/t16-,18+/m0/s1
• InChIKey: MOYNFHKMCHKMMT-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-ethyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-ethylimidazol-1-yl)ethanone
• Synonyms: (1S*,5R*)-3-benzoyl-6-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5362735
• LogD (pH = 7.4): 1.3434613
• Log P: 1.5187198
• Molar Refractivity: 103.4905 cm^3
• Polarizability: 39.5031 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.86
• LOG S: -2.61
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4