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

• ChemBase ID: 316401
• Molecular Formular: C18H24ClN3O2
• Molecular Mass: 349.85506
• Monoisotopic Mass: 349.1557047
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(Cl)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)Cc1ccccc1Cl)C
• InChI: InChI=1S/C18H24ClN3O2/c1-20(2)17(23)12-22-15-8-7-14(18(22)24)10-21(11-15)9-13-5-3-4-6-16(13)19/h3-6,14-15H,7-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: SUAPLTKMPXFBAV-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.53282
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.23702055
• LogD (pH = 7.4): 1.2090418
• Log P: 1.3947499
• Molar Refractivity: 94.6504 cm^3
• Polarizability: 36.79237 Å^3
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.52
• LOG S: -3.05
• Polar Surface Area: 43.86 Å^2
• Rotatable Bonds: 4