7-(cyclobutylmethyl)-2-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 659303
• Molecular Formular: C20H28N6O2
• Molecular Mass: 384.47532
• Monoisotopic Mass: 384.22737417
• SMILES: n12c(nc(n2)C)nc(cc1O)CN1CC2(C(=O)N(CC3CCC3)CCC2)CC1
• Canonical SMILES: Cc1nn2c(n1)nc(cc2O)CN1CCC2(C1)CCCN(C2=O)CC1CCC1
• InChI: InChI=1S/C20H28N6O2/c1-14-21-19-22-16(10-17(27)26(19)23-14)12-24-9-7-20(13-24)6-3-8-25(18(20)28)11-15-4-2-5-15/h10,15,27H,2-9,11-13H2,1H3
• InChIKey: FVAATQOXLHSKSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(cyclobutylmethyl)-2-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 7-(cyclobutylmethyl)-2-({7-hydroxy-2-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}methyl)-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 7-(cyclobutylmethyl)-2-[(7-hydroxy-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-5-yl)methyl]-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.6175413
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.1673833
• LogD (pH = 7.4): 1.3907294
• Log P: 1.3077445
• Molar Refractivity: 116.6399 cm^3
• Polarizability: 40.246735 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.05
• LOG S: -2.9
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 4