(1S,6R)-N-(3-methoxyphenyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

• ChemBase ID: 720394
• Molecular Formular: C15H19N3O3
• Molecular Mass: 289.32966
• Monoisotopic Mass: 289.14264148
• SMILES: C(=O)(N1[C@H]2CC(=O)NC[C@@H]1CC2)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C15H19N3O3/c1-21-13-4-2-3-10(7-13)17-15(20)18-11-5-6-12(18)9-16-14(19)8-11/h2-4,7,11-12H,5-6,8-9H2,1H3,(H,16,19)(H,17,20)/t11-,12+/m1/s1
• InChIKey: WMJFZKWRTCARJW-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,6R)-N-(3-methoxyphenyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• IUPAC Traditional name: (1S,6R)-N-(3-methoxyphenyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
• Synonyms: (1S*,6R*)-N-(3-methoxyphenyl)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.914371
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.65262765
• LogD (pH = 7.4): 0.6526264
• Log P: 0.65262765
• Molar Refractivity: 78.2696 cm^3
• Polarizability: 29.696281 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.66
• LOG S: -1.87
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 2