(1R,5S,6R)-N-[(3,4-dichlorophenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

• ChemBase ID: 773283
• Molecular Formular: C13H14Cl2N2O
• Molecular Mass: 285.16906
• Monoisotopic Mass: 284.04831844
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1cc(c(cc1)Cl)Cl)CNC2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)NCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H14Cl2N2O/c14-10-2-1-7(3-11(10)15)4-17-13(18)12-8-5-16-6-9(8)12/h1-3,8-9,12,16H,4-6H2,(H,17,18)/t8-,9+,12+
• InChIKey: QNEMAIVBMVNZIC-GDGBQDQQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.844962
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.6327877
• LogD (pH = 7.4): -1.4648162
• Log P: 1.6066105
• Molar Refractivity: 71.9554 cm^3
• Polarizability: 28.292913 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.3
• LOG S: -2.39
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3