2-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 337958
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n1c(n[nH]c1CN1C(=O)CCC2(C1)CCNCC2)c1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1[nH]nc(n1)c1ccncc1)CCNCC2
• InChI: InChI=1S/C17H22N6O/c24-15-1-4-17(5-9-19-10-6-17)12-23(15)11-14-20-16(22-21-14)13-2-7-18-8-3-13/h2-3,7-8,19H,1,4-6,9-12H2,(H,20,21,22)
• InChIKey: QHMIUXZVYWGVNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.748152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8518589
• LogD (pH = 7.4): -1.7625064
• Log P: -1.281522
• Molar Refractivity: 101.9108 cm^3
• Polarizability: 35.326347 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.5
• LOG S: -2.01
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 3