2-[(1S,5R)-6-(4-cyanobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide

• ChemBase ID: 686105
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: N1(C(=O)c2ccc(C#N)cc2)[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: N#Cc1ccc(cc1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)CC(=O)N(C)C
• InChI: InChI=1S/C19H24N4O2/c1-21(2)18(24)13-22-10-15-5-8-17(12-22)23(11-15)19(25)16-6-3-14(9-20)4-7-16/h3-4,6-7,15,17H,5,8,10-13H2,1-2H3/t15-,17+/m0/s1
• InChIKey: QIJCWZAUOMNOTD-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-6-(4-cyanobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-6-(4-cyanobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(1S*,5R*)-6-(4-cyanobenzoyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.96630317
• LogD (pH = 7.4): 0.47813788
• Log P: 0.662933
• Molar Refractivity: 96.2231 cm^3
• Polarizability: 36.531357 Å^3
• Polar Surface Area: 67.65 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: 0.14
• LOG S: -3.38
• Polar Surface Area: 67.65 Å^2
• Rotatable Bonds: 3