7-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 554213
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H15N5O3/c22-13-8-16(15(24)17-13)6-7-20(10-16)14(23)12-9-21(19-18-12)11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H,17,22,24)
• InChIKey: DACCNCPCABKAIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(1-phenyl-1,2,3-triazole-4-carbonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110259
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.23182268
• LogD (pH = 7.4): 0.23099746
• Log P: 0.23183328
• Molar Refractivity: 84.4152 cm^3
• Polarizability: 32.148987 Å^3
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.8
• LOG S: -2.57
• Polar Surface Area: 97.19 Å^2
• Rotatable Bonds: 2