(1R,5S,6R)-N-{2-[ethyl(3-methylphenyl)amino]ethyl}-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 633041
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCCN(c1cc(ccc1)C)CC)CNC2
• Canonical SMILES: CCN(c1cccc(c1)C)CCNC(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C17H25N3O/c1-3-20(13-6-4-5-12(2)9-13)8-7-19-17(21)16-14-10-18-11-15(14)16/h4-6,9,14-16,18H,3,7-8,10-11H2,1-2H3,(H,19,21)/t14-,15+,16+
• InChIKey: PGNPLWJGXKORMQ-ZSHCYNCHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.098324
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9293666
• LogD (pH = 7.4): -1.6195575
• Log P: 1.4540421
• Molar Refractivity: 86.0406 cm^3
• Polarizability: 32.92845 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.54
• LOG S: -2.61
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 6