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

• ChemBase ID: 515050
• Molecular Formular: C19H20N2O
• Molecular Mass: 292.3749
• Monoisotopic Mass: 292.15756327
• SMILES: [C@@H]12[C@@H]([C@H]1C(=O)NCc1ccc(c3ccccc3)cc1)CNC2
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)NCc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H20N2O/c22-19(18-16-11-20-12-17(16)18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,20H,10-12H2,(H,21,22)/t16-,17+,18+
• InChIKey: SRLFBRUSNFOIFY-PIIMJCKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.862509
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.1936522
• LogD (pH = 7.4): -1.0257077
• Log P: 2.0457466
• Molar Refractivity: 87.482 cm^3
• Polarizability: 35.5111 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.99
• LOG S: -3.03
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 4