2-[(1S,5R)-3-[2-(2-hydroxyphenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase ID: 682668
• Molecular Formular: C19H25N3O4
• Molecular Mass: 359.4195
• Monoisotopic Mass: 359.1845063
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3c(O)cccc3)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1ccccc1O)C
• InChI: InChI=1S/C19H25N3O4/c1-20(2)18(25)12-22-15-8-7-14(19(22)26)10-21(11-15)17(24)9-13-5-3-4-6-16(13)23/h3-6,14-15,23H,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: PZDJYRYXRMJIOR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-[2-(2-hydroxyphenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-3-[2-(2-hydroxyphenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• Synonyms: 2-{(1S*,5R*)-3-[(2-hydroxyphenyl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl}-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286105
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17616986
• LogD (pH = 7.4): -0.18167405
• Log P: -0.17609912
• Molar Refractivity: 96.207 cm^3
• Polarizability: 37.08151 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.24
• LOG S: -2.35
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 4