5-{2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 451483
• Molecular Formular: C14H20N4O2
• Molecular Mass: 276.3342
• Monoisotopic Mass: 276.1586259
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1[C@H]2[C@@H](CC1)CNC2
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C14H20N4O2/c1-8-11(14(20)17-9(2)16-8)5-13(19)18-4-3-10-6-15-7-12(10)18/h10,12,15H,3-7H2,1-2H3,(H,16,17,20)/t10-,12+/m0/s1
• InChIKey: ITRNPCWURULEMQ-CMPLNLGQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl}-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-2-oxoethyl}-2,6-dimethyl-3H-pyrimidin-4-one
• Synonyms: 5-{2-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-yl]-2-oxoethyl}-2,6-dimethylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.193709
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.779688
• LogD (pH = 7.4): -4.1371436
• Log P: -2.5033805
• Molar Refractivity: 75.3837 cm^3
• Polarizability: 28.784952 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.49
• LOG S: -2.11
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2