3-{2-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 757774
• Molecular Formular: C17H29N5O2
• Molecular Mass: 335.44446
• Monoisotopic Mass: 335.23212519
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2)CC(C)(C)C)Cc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H29N5O2/c1-16(2,3)10-21-7-4-5-17(11-21)6-8-22(12-17)14(23)9-13-18-15(24)20-19-13/h4-12H2,1-3H3,(H2,18,19,20,24)
• InChIKey: WDLDGFQWXPTWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{2-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]decan-2-yl]-2-oxoethyl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{2-[7-(2,2-dimethylpropyl)-2,7-diazaspiro[4.5]dec-2-yl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.437796
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2313251
• LogD (pH = 7.4): -0.9454181
• Log P: 0.00990793
• Molar Refractivity: 92.0492 cm^3
• Polarizability: 35.68543 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -2.44
• Polar Surface Area: 85.09 Å^2
• Rotatable Bonds: 4