(1S,6R)-9-[(2,6-difluoro-3-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase ID: 414559
• Molecular Formular: C15H18F2N2O
• Molecular Mass: 280.3130264
• Monoisotopic Mass: 280.13871965
• SMILES: c1(CN2[C@H]3CC(=O)NC[C@@H]2CC3)c(c(ccc1F)C)F
• Canonical SMILES: O=C1NC[C@H]2N([C@@H](C1)CC2)Cc1c(F)ccc(c1F)C
• InChI: InChI=1S/C15H18F2N2O/c1-9-2-5-13(16)12(15(9)17)8-19-10-3-4-11(19)7-18-14(20)6-10/h2,5,10-11H,3-4,6-8H2,1H3,(H,18,20)/t10-,11+/m1/s1
• InChIKey: NUSNYXJCXZBEJO-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-9-[(2,6-difluoro-3-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC Traditional name: (1S,6R)-9-[(2,6-difluoro-3-methylphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
• Synonyms: (1S*,6R*)-9-(2,6-difluoro-3-methylbenzyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.035779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.1857736
• LogD (pH = 7.4): 1.8320361
• Log P: 2.199004
• Molar Refractivity: 72.49 cm^3
• Polarizability: 27.480022 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.42
• LOG S: -3.31
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2