2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 396690
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C16H18N4O3/c17-13(22)10-6-9-2-1-3-11(9)18-14(10)20-5-4-16(8-20)7-12(21)19-15(16)23/h6H,1-5,7-8H2,(H2,17,22)(H,19,21,23)
• InChIKey: ONWPADDCHXFACF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-(6,8-dioxo-2,7-diazaspiro[4.4]non-2-yl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5463048
• LogD (pH = 7.4): 0.042414628
• Log P: 0.060118623
• Molar Refractivity: 83.3177 cm^3
• Polarizability: 30.849054 Å^3
• Polar Surface Area: 105.39 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: -0.11
• LOG S: -2.81
• Polar Surface Area: 105.39 Å^2
• Rotatable Bonds: 2