(1R,5S,6R)-N-[2-(4-ethoxyphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 329568
• Molecular Formular: C16H22N2O2
• Molecular Mass: 274.35808
• Monoisotopic Mass: 274.16812795
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCc1ccc(cc1)OCC)CNC2
• Canonical SMILES: CCOc1ccc(cc1)CCNC(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H22N2O2/c1-2-20-12-5-3-11(4-6-12)7-8-18-16(19)15-13-9-17-10-14(13)15/h3-6,13-15,17H,2,7-10H2,1H3,(H,18,19)/t13-,14+,15+
• InChIKey: XXVJQIVEVJITIA-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6R)-N-[2-(4-ethoxyphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• IUPAC Traditional name: (1R,5S,6R)-N-[2-(4-ethoxyphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
• Synonyms: (1R*,5S*,6r)-N-[2-(4-ethoxyphenyl)ethyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.719146
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3530796
• LogD (pH = 7.4): -2.1851351
• Log P: 0.88631904
• Molar Refractivity: 78.3126 cm^3
• Polarizability: 30.694195 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.06
• LOG S: -2.11
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 6