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

• ChemBase ID: 612687
• Molecular Formular: C17H20ClFN2O2
• Molecular Mass: 338.8043032
• Monoisotopic Mass: 338.11973379
• SMILES: C(=O)(N1[C@H]2CN(C(=O)C)C[C@@H](C1)CC2)c1c(c(ccc1F)C)Cl
• Canonical SMILES: CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C(=O)c1c(F)ccc(c1Cl)C
• InChI: InChI=1S/C17H20ClFN2O2/c1-10-3-6-14(19)15(16(10)18)17(23)21-8-12-4-5-13(21)9-20(7-12)11(2)22/h3,6,12-13H,4-5,7-9H2,1-2H3/t12-,13+/m0/s1
• InChIKey: GLMABYNCTYWABE-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.175506
• LogD (pH = 7.4): 2.1755064
• Log P: 2.1755064
• Molar Refractivity: 87.1349 cm^3
• Polarizability: 32.891907 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: 1.29
• LOG S: -2.77
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1