(1S,5R)-6-methyl-N-(naphthalen-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 337538
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3c4c(ccc3)cccc4)C[C@@H]1CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1cccc2c1cccc2
• InChI: InChI=1S/C19H21N3O2/c1-21-15-10-9-14(18(21)23)11-22(12-15)19(24)20-17-8-4-6-13-5-2-3-7-16(13)17/h2-8,14-15H,9-12H2,1H3,(H,20,24)/t14-,15+/m0/s1
• InChIKey: WROPLOSJKBFWNJ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-6-methyl-N-(naphthalen-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-6-methyl-N-(naphthalen-1-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1S*,5R*)-6-methyl-N-1-naphthyl-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.722854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0719092
• LogD (pH = 7.4): 2.0719073
• Log P: 2.0719092
• Molar Refractivity: 93.386 cm^3
• Polarizability: 36.491497 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.85
• LOG S: -3.14
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1