7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase ID: 465565
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c12n(nc(c1)C(=O)N1CC3(OC(=O)N(C3)C)CC1)c(cc(n2)C)C
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)C(=O)c1nn2c(c1)nc(cc2C)C
• InChI: InChI=1S/C16H19N5O3/c1-10-6-11(2)21-13(17-10)7-12(18-21)14(22)20-5-4-16(9-20)8-19(3)15(23)24-16/h6-7H,4-5,8-9H2,1-3H3
• InChIKey: WHJGQKINGDQYIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• IUPAC Traditional name: 7-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• Synonyms: 7-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

CALCULATED PROPERTIES

JChem

• Log P: 0.2330225
• Molar Refractivity: 96.4157 cm^3
• Polarizability: 32.192867 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.23301823
• LogD (pH = 7.4): 0.23302244

供应商提供(Chembridge)

• Log P: -1.04
• LOG S: -2.02
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 1
• H Acceptors: 5
• H Donor: 0