(1S,6R)-3-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

• ChemBase ID: 484489
• Molecular Formular: C15H18F2N2O2
• Molecular Mass: 296.3124264
• Monoisotopic Mass: 296.13363427
• SMILES: C1(Oc2c(CN3C[C@H]4N[C@@H](CC3)CC4)cccc2O1)(F)F
• Canonical SMILES: FC1(F)Oc2c(O1)c(ccc2)CN1CC[C@@H]2N[C@H](C1)CC2
• InChI: InChI=1S/C15H18F2N2O2/c16-15(17)20-13-3-1-2-10(14(13)21-15)8-19-7-6-11-4-5-12(9-19)18-11/h1-3,11-12,18H,4-9H2/t11-,12+/m1/s1
• InChIKey: BROLOXWKSDFOMP-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-3-[(2,2-difluoro-2H-1,3-benzodioxol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• IUPAC Traditional name: (1S,6R)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane
• Synonyms: (1S*,6R*)-3-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-3,9-diazabicyclo[4.2.1]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3410515
• LogD (pH = 7.4): -0.10383491
• Log P: 2.9799833
• Molar Refractivity: 70.9397 cm^3
• Polarizability: 28.593334 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -3.54
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 2