3-methyl-7-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase ID: 417301
• Molecular Formular: C16H21N5O3
• Molecular Mass: 331.36964
• Monoisotopic Mass: 331.16443956
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CC2(OC(=O)N(C2)C)CCC1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1cc(=O)n2c([nH]1)cc(n2)C
• InChI: InChI=1S/C16H21N5O3/c1-11-6-13-17-12(7-14(22)21(13)18-11)8-20-5-3-4-16(10-20)9-19(2)15(23)24-16/h6-7,17H,3-5,8-10H2,1-2H3
• InChIKey: XSUSTUZIVHDKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-7-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-methyl-7-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• Synonyms: 3-methyl-7-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-1-oxa-3,7-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.655985
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5959945
• LogD (pH = 7.4): -0.061965287
• Log P: 0.18348429
• Molar Refractivity: 89.5537 cm^3
• Polarizability: 33.254444 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.27
• LOG S: -2.15
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 2