(1R,5S,6R)-3-(1H-1,3-benzodiazole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 725707
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C(=O)c1nc3c([nH]1)cccc3)C2
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)C(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H13N3O3/c18-13(12-15-9-3-1-2-4-10(9)16-12)17-5-7-8(6-17)11(7)14(19)20/h1-4,7-8,11H,5-6H2,(H,15,16)(H,19,20)/t7-,8+,11+
• InChIKey: JVVJVHONVMDFJR-VROVMSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-3-(1H-1,3-benzodiazole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• IUPAC Traditional name: (1R,5S,6R)-3-(1H-1,3-benzodiazole-2-carbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
• Synonyms: (1R*,5S*,6r)-3-(1H-benzimidazol-2-ylcarbonyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9041615
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2287196
• LogD (pH = 7.4): -2.8477874
• Log P: 0.2763956
• Molar Refractivity: 69.6384 cm^3
• Polarizability: 27.615938 Å^3
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.02
• LOG S: -2.51
• Polar Surface Area: 86.29 Å^2
• Rotatable Bonds: 2