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

• ChemBase ID: 550309
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: C1(=O)N([C@H]2CN(C(=O)Nc3c(OCC)cccc3)C[C@@H]1CC2)CCC
• Canonical SMILES: CCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Nc1ccccc1OCC
• InChI: InChI=1S/C19H27N3O3/c1-3-11-22-15-10-9-14(18(22)23)12-21(13-15)19(24)20-16-7-5-6-8-17(16)25-4-2/h5-8,14-15H,3-4,9-13H2,1-2H3,(H,20,24)/t14-,15+/m0/s1
• InChIKey: NQUDIHDEAXYEOA-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.869324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1608992
• LogD (pH = 7.4): 2.1608856
• Log P: 2.1608996
• Molar Refractivity: 97.4202 cm^3
• Polarizability: 37.04029 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.11
• LOG S: -3.52
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5