2-[(1R,5R)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-6-fluoro-1H-1,3-benzodiazole

• ChemBase ID: 769535
• Molecular Formular: C16H18FN3O
• Molecular Mass: 287.3320232
• Monoisotopic Mass: 287.14339043
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1C[C@H]2C[C@H](C1)CCC2
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)N1C[C@@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C16H18FN3O/c17-12-4-5-13-14(7-12)19-15(18-13)16(21)20-8-10-2-1-3-11(6-10)9-20/h4-5,7,10-11H,1-3,6,8-9H2,(H,18,19)
• InChIKey: JYMIBRCYOOUJOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1R,5R)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-6-fluoro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[(1R,5R)-3-azabicyclo[3.3.1]nonane-3-carbonyl]-5-fluoro-3H-1,3-benzodiazole
• Synonyms: 2-[(1R*,5S*)-3-azabicyclo[3.3.1]non-3-ylcarbonyl]-6-fluoro-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.394048
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6381915
• LogD (pH = 7.4): 2.6023197
• Log P: 2.638898
• Molar Refractivity: 77.4179 cm^3
• Polarizability: 30.42042 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.78
• LOG S: -3.67
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 1