2-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-2-azaspiro[4.4]nonane

• ChemBase ID: 489074
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: N1(C(=O)c2ccc(n3cnnc3)cc2)CC2(CC1)CCCC2
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)N1CCC2(C1)CCCC2
• InChI: InChI=1S/C17H20N4O/c22-16(20-10-9-17(11-20)7-1-2-8-17)14-3-5-15(6-4-14)21-12-18-19-13-21/h3-6,12-13H,1-2,7-11H2
• InChIKey: UJYQRIGKDVDYBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-2-azaspiro[4.4]nonane
• IUPAC Traditional name: 2-[4-(1,2,4-triazol-4-yl)benzoyl]-2-azaspiro[4.4]nonane
• Synonyms: 2-[4-(4H-1,2,4-triazol-4-yl)benzoyl]-2-azaspiro[4.4]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6479976
• LogD (pH = 7.4): 1.648132
• Log P: 1.6481336
• Molar Refractivity: 96.9049 cm^3
• Polarizability: 32.638023 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.49
• LOG S: -2.63
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 2