N-(4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide

• ChemBase ID: 794189
• Molecular Formular: C17H25N3O3S
• Molecular Mass: 351.4637
• Monoisotopic Mass: 351.16166268
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccc(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H25N3O3S/c1-13(21)18-16-6-3-14(4-7-16)9-19-10-15-5-8-17(19)12-20(11-15)24(2,22)23/h3-4,6-7,15,17H,5,8-12H2,1-2H3,(H,18,21)/t15-,17-/m1/s1
• InChIKey: ZZWZOIIHIJFJRQ-NVXWUHKLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• IUPAC Traditional name: N-(4-{[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}phenyl)acetamide
• Synonyms: N-(4-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8728718
• LogD (pH = 7.4): -0.1726694
• Log P: 0.29149184
• Molar Refractivity: 95.2074 cm^3
• Polarizability: 37.173126 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.87
• LOG S: -2.51
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3