7-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 320450
• Molecular Formular: C16H14N4O4
• Molecular Mass: 326.30676
• Monoisotopic Mass: 326.10150495
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1cnc2n(c1=O)cccc2
• InChI: InChI=1S/C16H14N4O4/c21-12-7-16(15(24)18-12)4-6-19(9-16)13(22)10-8-17-11-3-1-2-5-20(11)14(10)23/h1-3,5,8H,4,6-7,9H2,(H,18,21,24)
• InChIKey: DCDDVOCYEHFJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-{4-oxopyrido[1,2-a]pyrimidine-3-carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3644899
• LogD (pH = 7.4): -1.3653148
• Log P: -1.3644791
• Molar Refractivity: 83.7577 cm^3
• Polarizability: 31.10705 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.51
• LOG S: -1.98
• Polar Surface Area: 100.85 Å^2
• Rotatable Bonds: 1