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

• ChemBase ID: 436739
• Molecular Formular: C14H14F3NO2
• Molecular Mass: 285.2616696
• Monoisotopic Mass: 285.09766335
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H14F3NO2/c15-14(16,17)11-4-2-1-3-8(11)5-18-6-9-10(7-18)12(9)13(19)20/h1-4,9-10,12H,5-7H2,(H,19,20)/t9-,10+,12+
• InChIKey: FFYQNOGVAPOTKE-IAZYJMLFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.715988
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.48590744
• LogD (pH = 7.4): -0.5196208
• Log P: -0.4830464
• Molar Refractivity: 66.8953 cm^3
• Polarizability: 24.960766 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -4.72
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4