2-butyl-8-{7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 361427
• Molecular Formular: C19H26N6O3
• Molecular Mass: 386.44814
• Monoisotopic Mass: 386.20663872
• SMILES: n12c(=O)c(C(=O)N3CC4(CN(C(=O)CC4)CCCC)CCC3)c[nH]c1ncn2
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2c[nH]c3n(c2=O)ncn3)CCC1=O
• InChI: InChI=1S/C19H26N6O3/c1-2-3-8-23-11-19(7-5-15(23)26)6-4-9-24(12-19)16(27)14-10-20-18-21-13-22-25(18)17(14)28/h10,13H,2-9,11-12H2,1H3,(H,20,21,22)
• InChIKey: DFYUMMTTYSXQPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-{7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-butyl-8-{7-oxo-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-butyl-8-[(7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.944623
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6059902
• LogD (pH = 7.4): 0.60483253
• Log P: 0.60600835
• Molar Refractivity: 104.7926 cm^3
• Polarizability: 38.82756 Å^3
• Polar Surface Area: 100.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.38
• LOG S: -2.34
• Polar Surface Area: 103.67 Å^2
• Rotatable Bonds: 4