2-[(1S,5R)-3-(4-aminopyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

• ChemBase ID: 604723
• Molecular Formular: C15H22N6O2
• Molecular Mass: 318.37418
• Monoisotopic Mass: 318.18042397
• SMILES: N1(C(=O)[C@@H]2CN(c3nc(ccn3)N)C[C@H]1CC2)CC(=O)N(C)C
• Canonical SMILES: Nc1ccnc(n1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC(=O)N(C)C
• InChI: InChI=1S/C15H22N6O2/c1-19(2)13(22)9-21-11-4-3-10(14(21)23)7-20(8-11)15-17-6-5-12(16)18-15/h5-6,10-11H,3-4,7-9H2,1-2H3,(H2,16,17,18)/t10-,11+/m0/s1
• InChIKey: VSSLYECHYJLONS-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1S,5R)-3-(4-aminopyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• IUPAC Traditional name: 2-[(1S,5R)-3-(4-aminopyrimidin-2-yl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
• Synonyms: 2-[(1S*,5R*)-3-(4-amino-2-pyrimidinyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.7774521
• LogD (pH = 7.4): -0.7023454
• Log P: -0.5218405
• Molar Refractivity: 87.3557 cm^3
• Polarizability: 32.098145 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.532808

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.21
• LOG S: -3.01
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 3