4-{1-oxaspiro[4.5]decan-3-yl}-4H-1,2,4-triazole

• ChemBase ID: 852819
• Molecular Formular: C11H17N3O
• Molecular Mass: 207.27218
• Monoisotopic Mass: 207.13716218
• SMILES: n1(C2CC3(OC2)CCCCC3)cnnc1
• Canonical SMILES: C1CCC2(CC1)OCC(C2)n1cnnc1
• InChI: InChI=1S/C11H17N3O/c1-2-4-11(5-3-1)6-10(7-15-11)14-8-12-13-9-14/h8-10H,1-7H2
• InChIKey: KLGPSICJDLDWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-oxaspiro[4.5]decan-3-yl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-{1-oxaspiro[4.5]decan-3-yl}-1,2,4-triazole
• Synonyms: 4-(1-oxaspiro[4.5]dec-3-yl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.74201345
• LogD (pH = 7.4): 0.7422626
• Log P: 0.7422658
• Molar Refractivity: 58.6396 cm^3
• Polarizability: 22.00289 Å^3
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.39
• LOG S: -1.04
• Polar Surface Area: 39.94 Å^2
• Rotatable Bonds: 1