(1S,5R)-3-(2-ethoxyacetyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 846675
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)COCC)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: CCOCC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccn1
• InChI: InChI=1S/C17H23N3O3/c1-2-23-12-16(21)19-9-13-6-7-15(11-19)20(17(13)22)10-14-5-3-4-8-18-14/h3-5,8,13,15H,2,6-7,9-12H2,1H3/t13-,15+/m0/s1
• InChIKey: UZOBXEPHUSBGBX-DZGCQCFKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2-ethoxyacetyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1S,5R)-3-(2-ethoxyacetyl)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1S*,5R*)-3-(ethoxyacetyl)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.802668
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.07198015
• LogD (pH = 7.4): -0.05453481
• Log P: -0.054307453
• Molar Refractivity: 84.9395 cm^3
• Polarizability: 33.20317 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.02
• LOG S: -1.54
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 5