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

• ChemBase ID: 697480
• Molecular Formular: C20H25FN4O
• Molecular Mass: 356.4371032
• Monoisotopic Mass: 356.20123966
• SMILES: N1(C(=O)Cc2c(F)cccc2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)Cc1ccccc1F
• InChI: InChI=1S/C20H25FN4O/c1-14-19(23-13-22-14)12-24-9-15-6-7-17(11-24)25(10-15)20(26)8-16-4-2-3-5-18(16)21/h2-5,13,15,17H,6-12H2,1H3,(H,22,23)/t15-,17+/m0/s1
• InChIKey: JYKDIRWWPCASIA-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7516271
• LogD (pH = 7.4): 1.0112367
• Log P: 1.4686856
• Molar Refractivity: 99.1055 cm^3
• Polarizability: 37.852333 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -3.29
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4