(1R,5S)-3-(5-ethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase ID: 367663
• Molecular Formular: C13H18N4O
• Molecular Mass: 246.30822
• Monoisotopic Mass: 246.14806122
• SMILES: N1(c2ncc(cn2)CC)C[C@@H]2C(=O)N[C@H](C1)CC2
• Canonical SMILES: CCc1cnc(nc1)N1C[C@@H]2CC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C13H18N4O/c1-2-9-5-14-13(15-6-9)17-7-10-3-4-11(8-17)16-12(10)18/h5-6,10-11H,2-4,7-8H2,1H3,(H,16,18)/t10-,11+/m1/s1
• InChIKey: PKYUVFLIJAMWLU-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-(5-ethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC Traditional name: (1R,5S)-3-(5-ethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• Synonyms: (1R*,5S*)-3-(5-ethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.923328
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3272829
• LogD (pH = 7.4): 1.328533
• Log P: 1.328549
• Molar Refractivity: 69.3871 cm^3
• Polarizability: 25.9405 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.72
• LOG S: -1.61
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 2