(1S,5R)-N-(2-ethylphenyl)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase ID: 759284
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Nc3c(CC)cccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CCc1ccccc1NC(=O)N1C[C@H]2CC[C@@H](C1)C(=O)N2Cc1ccccn1
• InChI: InChI=1S/C22H26N4O2/c1-2-16-7-3-4-9-20(16)24-22(28)25-13-17-10-11-19(15-25)26(21(17)27)14-18-8-5-6-12-23-18/h3-9,12,17,19H,2,10-11,13-15H2,1H3,(H,24,28)/t17-,19+/m0/s1
• InChIKey: SZQHZHNFNRUIOE-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-N-(2-ethylphenyl)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC Traditional name: (1S,5R)-N-(2-ethylphenyl)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• Synonyms: (1S*,5R*)-N-(2-ethylphenyl)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.522302
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6110225
• LogD (pH = 7.4): 2.6284676
• Log P: 2.6286952
• Molar Refractivity: 108.5115 cm^3
• Polarizability: 41.284565 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -2.21
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4