1-[3-(oxan-4-yl)-1-phenyl-1H-1,2,4-triazol-5-yl]-6-azaspiro[2.5]octane

• ChemBase ID: 768279
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(nc(nn1c1ccccc1)C1CCOCC1)C1C2(C1)CCNCC2
• Canonical SMILES: N1CCC2(CC1)CC2c1nc(nn1c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C20H26N4O/c1-2-4-16(5-3-1)24-19(17-14-20(17)8-10-21-11-9-20)22-18(23-24)15-6-12-25-13-7-15/h1-5,15,17,21H,6-14H2
• InChIKey: OTUUXTPESQNOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(oxan-4-yl)-1-phenyl-1H-1,2,4-triazol-5-yl]-6-azaspiro[2.5]octane
• IUPAC Traditional name: 1-[5-(oxan-4-yl)-2-phenyl-1,2,4-triazol-3-yl]-6-azaspiro[2.5]octane
• Synonyms: 1-[1-phenyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]-6-azaspiro[2.5]octane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7904808
• LogD (pH = 7.4): -0.23017205
• Log P: 2.563897
• Molar Refractivity: 99.0627 cm^3
• Polarizability: 38.49752 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.32
• LOG S: -2.64
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 3