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

• ChemBase ID: 510379
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)c3cc(N(C)C)ccc3)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)c1cccc(c1)N(C)C)C
• InChI: InChI=1S/C20H28N4O3/c1-21(2)16-7-5-6-14(10-16)19(26)23-11-15-8-9-17(12-23)24(20(15)27)13-18(25)22(3)4/h5-7,10,15,17H,8-9,11-13H2,1-4H3/t15-,17+/m0/s1
• InChIKey: BHZUWTGVQRPVAS-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.532808
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.24805628
• LogD (pH = 7.4): 0.25525215
• Log P: 0.2553447
• Molar Refractivity: 104.6033 cm^3
• Polarizability: 39.2256 Å^3
• Polar Surface Area: 64.17 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: -0.29
• LOG S: -2.98
• Polar Surface Area: 64.17 Å^2
• Rotatable Bonds: 4