1-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one

• ChemBase ID: 730270
• Molecular Formular: C13H18N4O2
• Molecular Mass: 262.30762
• Monoisotopic Mass: 262.14297584
• SMILES: C(=O)(N1[C@@H]2CC[C@H]1CNCC2)Cn1c(=O)nccc1
• Canonical SMILES: O=C(N1[C@H]2CCNC[C@@H]1CC2)Cn1cccnc1=O
• InChI: InChI=1S/C13H18N4O2/c18-12(9-16-7-1-5-15-13(16)19)17-10-2-3-11(17)8-14-6-4-10/h1,5,7,10-11,14H,2-4,6,8-9H2/t10-,11+/m1/s1
• InChIKey: VYVPWGVXOHZRRQ-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}-1,2-dihydropyrimidin-2-one
• IUPAC Traditional name: 1-{2-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-oxoethyl}pyrimidin-2-one
• Synonyms: 1-{2-[(1S*,6R*)-3,9-diazabicyclo[4.2.1]non-9-yl]-2-oxoethyl}pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.157492
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -4.1822886
• LogD (pH = 7.4): -2.5849967
• Log P: -1.2549746
• Molar Refractivity: 70.1779 cm^3
• Polarizability: 26.951096 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.77
• LOG S: -1.77
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 2