(1R,5S,6R)-3-(5-carboxypyrimidin-4-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 417682
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(c1c(C(=O)O)cncn1)C2
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)c1ncncc1C(=O)O
• InChI: InChI=1S/C11H11N3O4/c15-10(16)5-1-12-4-13-9(5)14-2-6-7(3-14)8(6)11(17)18/h1,4,6-8H,2-3H2,(H,15,16)(H,17,18)/t6-,7+,8+
• InChIKey: OKNWYALWQRNXTB-JIGDXULJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.396136
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.784447
• LogD (pH = 7.4): -6.5027
• Log P: -1.4642037
• Molar Refractivity: 61.0415 cm^3
• Polarizability: 22.315216 Å^3
• Polar Surface Area: 103.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.68
• LOG S: -1.73
• Polar Surface Area: 103.62 Å^2
• Rotatable Bonds: 3