(1R,5S,6R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 521689
• Molecular Formular: C14H15NO4
• Molecular Mass: 261.2732
• Monoisotopic Mass: 261.10010797
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C(=O)[C@@H](c1ccccc1)O)C2
• Canonical SMILES: O[C@@H](C(=O)N1C[C@@H]2[C@H](C1)[C@H]2C(=O)O)c1ccccc1
• InChI: InChI=1S/C14H15NO4/c16-12(8-4-2-1-3-5-8)13(17)15-6-9-10(7-15)11(9)14(18)19/h1-5,9-12,16H,6-7H2,(H,18,19)/t9-,10+,11+,12-/m1/s1
• InChIKey: PSJFTILHNGGMAR-NOOOWODRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R,5S,6R)-3-[(2R)-2-hydroxy-2-phenylacetyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.001857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.521261
• LogD (pH = 7.4): -3.1715696
• Log P: -0.013561773
• Molar Refractivity: 66.6403 cm^3
• Polarizability: 25.992031 Å^3
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.1
• LOG S: -1.19
• Polar Surface Area: 77.84 Å^2
• Rotatable Bonds: 3