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

• ChemBase ID: 692857
• Molecular Formular: C16H20ClFN2O
• Molecular Mass: 310.7942032
• Monoisotopic Mass: 310.12481917
• SMILES: N1(C(=O)C)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C16H20ClFN2O/c1-11(21)19-8-13-2-4-14(10-19)20(9-13)7-12-3-5-15(17)16(18)6-12/h3,5-6,13-14H,2,4,7-10H2,1H3/t13-,14+/m0/s1
• InChIKey: GIGSIBJZYCLMHE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.81455994
• LogD (pH = 7.4): 2.165345
• Log P: 2.3054893
• Molar Refractivity: 81.7646 cm^3
• Polarizability: 31.59573 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.66
• LOG S: -3.74
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2