5-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 413361
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)Cc1cc(=O)n2c([nH]1)ncn2)c1ccccc1
• InChI: InChI=1S/C22H28N6O/c1-26-13-18(17-5-3-2-4-6-17)12-22(15-26)7-9-27(10-8-22)14-19-11-20(29)28-21(25-19)23-16-24-28/h2-6,11,16,18H,7-10,12-15H2,1H3,(H,23,24,25)
• InChIKey: HYJHPOPCJBXVKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 5-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• Synonyms: 5-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 10.48986
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.2532897
• LogD (pH = 7.4): -0.40554842
• Log P: 1.9199879
• Molar Refractivity: 117.4138 cm^3
• Polarizability: 43.369587 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -3.5