8-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 835703
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: n12c(cc(n2)C)[nH]c(cc1=O)CN1CCC2(CN(C(=O)C2)CC(C)C)CC1
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)Cc1cc(=O)n2c([nH]1)cc(n2)C)C
• InChI: InChI=1S/C20H29N5O2/c1-14(2)11-24-13-20(10-19(24)27)4-6-23(7-5-20)12-16-9-18(26)25-17(21-16)8-15(3)22-25/h8-9,14,21H,4-7,10-13H2,1-3H3
• InChIKey: JTAYYTHLERYXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-({2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-({2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidin-5-yl}methyl)-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-isobutyl-8-[(2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidin-5-yl)methyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.656213
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4274511
• LogD (pH = 7.4): 0.2867085
• Log P: 0.7851238
• Molar Refractivity: 106.8133 cm^3
• Polarizability: 39.871986 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.22
• Polar Surface Area: 73.71 Å^2
• Rotatable Bonds: 4