7-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 685532
• Molecular Formular: C15H15N5O4
• Molecular Mass: 329.3107
• Monoisotopic Mass: 329.11240399
• SMILES: n12c(=O)c(C(=O)N3CC4(C(=O)NC(=O)C4)CC3)c[nH]c1cc(n2)C
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C15H15N5O4/c1-8-4-10-16-6-9(13(23)20(10)18-8)12(22)19-3-2-15(7-19)5-11(21)17-14(15)24/h4,6,16H,2-3,5,7H2,1H3,(H,17,21,24)
• InChIKey: UIWFTFBDNIGCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-{2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.042578
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.665621
• LogD (pH = 7.4): -1.6665801
• Log P: -1.6656086
• Molar Refractivity: 82.247 cm^3
• Polarizability: 30.591259 Å^3
• Polar Surface Area: 113.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -2.23
• LOG S: -2.35
• Polar Surface Area: 116.64 Å^2
• Rotatable Bonds: 1