7-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase ID: 733231
• Molecular Formular: C14H14N6O2
• Molecular Mass: 298.29996
• Monoisotopic Mass: 298.11782372
• SMILES: c1(n(nnn1)c1ccccc1)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C14H14N6O2/c21-11-8-14(12(22)15-11)6-7-19(9-14)13-16-17-18-20(13)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,15,21,22)
• InChIKey: WRIXJYJQNSUZMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC Traditional name: 7-(1-phenyl-1,2,3,4-tetrazol-5-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• Synonyms: 7-(1-phenyl-1H-tetrazol-5-yl)-2,7-diazaspiro[4.4]nonane-1,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.110261
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6727553
• LogD (pH = 7.4): 0.67193025
• Log P: 0.6727661
• Molar Refractivity: 80.0335 cm^3
• Polarizability: 29.561466 Å^3
• Polar Surface Area: 93.01 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: 0.14
• LOG S: -2.68
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 2