(1R,5S,6R)-3-[(2,3,4-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 596252
• Molecular Formular: C13H12F3NO2
• Molecular Mass: 271.2350896
• Monoisotopic Mass: 271.08201329
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1c(c(c(cc1)F)F)F
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C13H12F3NO2/c14-9-2-1-6(11(15)12(9)16)3-17-4-7-8(5-17)10(7)13(18)19/h1-2,7-8,10H,3-5H2,(H,18,19)/t7-,8+,10+
• InChIKey: XSCHUTQJZYUFPB-MBTKJCJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(2,3,4-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[(2,3,4-trifluorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-(2,3,4-trifluorobenzyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1021879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9195506
• LogD (pH = 7.4): -1.2264283
• Log P: -0.9178388
• Molar Refractivity: 61.5708 cm^3
• Polarizability: 23.06705 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.04
• LOG S: -4.14
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3