8-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase ID: 360455
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC2(OC(=O)NC2)CCC1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C15H18N6O2/c22-14-16-11-15(23-14)7-4-9-20(10-8-15)13-17-18-19-21(13)12-5-2-1-3-6-12/h1-3,5-6H,4,7-11H2,(H,16,22)
• InChIKey: NQEOFGZACCSDFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC Traditional name: 8-(1-phenyl-1,2,3,4-tetrazol-5-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• Synonyms: 8-(1-phenyl-1H-tetrazol-5-yl)-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.705177
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7218858
• LogD (pH = 7.4): 1.7218841
• Log P: 1.721886
• Molar Refractivity: 85.9092 cm^3
• Polarizability: 32.00458 Å^3
• Polar Surface Area: 85.17 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: 1.35
• LOG S: -2.65
• Polar Surface Area: 85.17 Å^2
• Rotatable Bonds: 2