1-[(1S,5R)-6-(5-chloro-2-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethan-1-one

• ChemBase ID: 733329
• Molecular Formular: C16H18ClFN2O2
• Molecular Mass: 324.7777232
• Monoisotopic Mass: 324.10408373
• SMILES: N1(C(=O)c2c(ccc(c2)Cl)F)[C@H]2CN(C(=O)C)C[C@@H](C1)CC2
• Canonical SMILES: Clc1ccc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)C)F
• InChI: InChI=1S/C16H18ClFN2O2/c1-10(21)19-7-11-2-4-13(9-19)20(8-11)16(22)14-6-12(17)3-5-15(14)18/h3,5-6,11,13H,2,4,7-9H2,1H3/t11-,13+/m0/s1
• InChIKey: OOFPXIANDGJQBH-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6620847
• LogD (pH = 7.4): 1.6620849
• Log P: 1.6620849
• Molar Refractivity: 82.0937 cm^3
• Polarizability: 31.116632 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 0.91
• LOG S: -2.35
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1