6-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase ID: 701580
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)C[C@@H]1N(CCC1)CC
• Canonical SMILES: CCN1CCC[C@@H]1Cn1ccc2c(c1=O)cc(c(=O)[nH]2)C#N
• InChI: InChI=1S/C16H18N4O2/c1-2-19-6-3-4-12(19)10-20-7-5-14-13(16(20)22)8-11(9-17)15(21)18-14/h5,7-8,12H,2-4,6,10H2,1H3,(H,18,21)/t12-/m1/s1
• InChIKey: YDIQASAPWOVJCM-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC Traditional name: 6-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• Synonyms: 6-{[(2R)-1-ethylpyrrolidin-2-yl]methyl}-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.122682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.216348
• LogD (pH = 7.4): -1.5488275
• Log P: -0.65791184
• Molar Refractivity: 84.6422 cm^3
• Polarizability: 31.092457 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.38
• Polar Surface Area: 81.89 Å^2
• Rotatable Bonds: 3