9-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3-oxa-9-azaspiro[5.5]undecane

• ChemBase ID: 425445
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(C(=O)N2CCC3(CC2)CCOCC3)c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cncn1)N1CCC2(CC1)CCOCC2
• InChI: InChI=1S/C18H22N4O2/c23-17(15-3-1-2-4-16(15)22-14-19-13-20-22)21-9-5-18(6-10-21)7-11-24-12-8-18/h1-4,13-14H,5-12H2
• InChIKey: CKHBTZBJSOJSMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3-oxa-9-azaspiro[5.5]undecane
• IUPAC Traditional name: 9-[2-(1,2,4-triazol-1-yl)benzoyl]-3-oxa-9-azaspiro[5.5]undecane
• Synonyms: 9-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3-oxa-9-azaspiro[5.5]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2853566
• LogD (pH = 7.4): 1.2854519
• Log P: 1.2854531
• Molar Refractivity: 93.1806 cm^3
• Polarizability: 35.17035 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.13
• LOG S: -3.0
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 2