9-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase ID: 851173
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC2(C(=O)NCCN2)CC1
• Canonical SMILES: O=C1NCCNC21CCN(CC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C15H19N7O/c23-13-15(17-9-8-16-13)6-10-21(11-7-15)14-18-19-20-22(14)12-4-2-1-3-5-12/h1-5,17H,6-11H2,(H,16,23)
• InChIKey: JONLOFKDAQWJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC Traditional name: 9-(1-phenyl-1,2,3,4-tetrazol-5-yl)-1,4,9-triazaspiro[5.5]undecan-5-one
• Synonyms: 9-(1-phenyl-1H-tetrazol-5-yl)-1,4,9-triazaspiro[5.5]undecan-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.703342
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2462037
• LogD (pH = 7.4): 0.20600404
• Log P: 0.3980612
• Molar Refractivity: 87.9255 cm^3
• Polarizability: 32.815826 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.35
• LOG S: -2.5
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 2