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

• ChemBase ID: 575194
• Molecular Formular: C15H15NO3
• Molecular Mass: 257.2845
• Monoisotopic Mass: 257.10519335
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1oc2c(c1)cccc2
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C15H15NO3/c17-15(18)14-11-7-16(8-12(11)14)6-10-5-9-3-1-2-4-13(9)19-10/h1-5,11-12,14H,6-8H2,(H,17,18)/t11-,12+,14+
• InChIKey: NICMBAIVGDRBJI-IMRBUKKESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0870566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2977717
• LogD (pH = 7.4): -1.2898904
• Log P: -1.2867599
• Molar Refractivity: 69.6402 cm^3
• Polarizability: 28.169046 Å^3
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -4.41
• Polar Surface Area: 53.68 Å^2
• Rotatable Bonds: 3