(1R,5S,6R)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

• ChemBase ID: 376370
• Molecular Formular: C15H17NO4
• Molecular Mass: 275.29978
• Monoisotopic Mass: 275.11575803
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)O)CN(C2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: OC(=O)[C@@H]1[C@@H]2[C@H]1CN(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C15H17NO4/c17-15(18)14-10-7-16(8-11(10)14)6-9-1-2-12-13(5-9)20-4-3-19-12/h1-2,5,10-11,14H,3-4,6-8H2,(H,17,18)/t10-,11+,14+
• InChIKey: JHXOEVWICXMEQA-YABSGUDNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3884854
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8537533
• LogD (pH = 7.4): -1.8721122
• Log P: -1.8524563
• Molar Refractivity: 71.879 cm^3
• Polarizability: 28.136095 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -3.87
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 3