(1R,5S,6R)-3-{[2-(difluoromethoxy)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 509833
• Molecular Formular: C14H15F2NO3
• Molecular Mass: 283.2706064
• Monoisotopic Mass: 283.10199979
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1c(OC(F)F)cccc1
• Canonical SMILES: FC(Oc1ccccc1CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)O)F
• InChI: InChI=1S/C14H15F2NO3/c15-14(16)20-11-4-2-1-3-8(11)5-17-6-9-10(7-17)12(9)13(18)19/h1-4,9-10,12,14H,5-7H2,(H,18,19)/t9-,10+,12+
• InChIKey: NNLWRXDXKYLQHD-IAZYJMLFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-{[2-(difluoromethoxy)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-{[2-(difluoromethoxy)phenyl]methyl}-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-[2-(difluoromethoxy)benzyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4898856
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5931441
• LogD (pH = 7.4): -0.6496648
• Log P: -0.5925622
• Molar Refractivity: 67.3937 cm^3
• Polarizability: 25.87439 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -4.29
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5