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

• ChemBase ID: 671429
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)Cc3cnccc3)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)Cc1cccnc1)C
• InChI: InChI=1S/C18H24N4O3/c1-20(2)17(24)12-22-15-6-5-14(18(22)25)10-21(11-15)16(23)8-13-4-3-7-19-9-13/h3-4,7,9,14-15H,5-6,8,10-12H2,1-2H3/t14-,15+/m0/s1
• InChIKey: PSPBOVBUMQOIOR-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.532808
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1712403
• LogD (pH = 7.4): -1.091353
• Log P: -1.0902063
• Molar Refractivity: 92.0692 cm^3
• Polarizability: 35.575077 Å^3
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.99
• LOG S: -0.88
• Polar Surface Area: 73.82 Å^2
• Rotatable Bonds: 4