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

• ChemBase ID: 786641
• Molecular Formular: C17H23N3O4S
• Molecular Mass: 365.44722
• Monoisotopic Mass: 365.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)[C@H](C1)CC2)CC(=O)N(C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)CN1[C@@H]2CC[C@H](C1=O)CN(C2)S(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C17H23N3O4S/c1-18(2)16(21)12-20-14-9-8-13(17(20)22)10-19(11-14)25(23,24)15-6-4-3-5-7-15/h3-7,13-14H,8-12H2,1-2H3/t13-,14+/m0/s1
• InChIKey: LCHGUVLIWZVHCE-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.532785
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09730875
• LogD (pH = 7.4): -0.09730871
• Log P: -0.09730871
• Molar Refractivity: 93.2542 cm^3
• Polarizability: 36.88143 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.72
• LOG S: -2.48
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 3