3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase ID: 633138
• Molecular Formular: C14H24N6O2
• Molecular Mass: 308.37936
• Monoisotopic Mass: 308.19607404
• SMILES: c1(n(nnn1)CCCC)NC(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: CCCCn1nnnc1NC(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C14H24N6O2/c1-2-3-8-20-12(17-18-19-20)16-13(21)15-11-9-14(22-10-11)6-4-5-7-14/h11H,2-10H2,1H3,(H2,15,16,17,19,21)
• InChIKey: JOBUFDIWCXXFGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC Traditional name: 3-(1-butyl-1,2,3,4-tetrazol-5-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• Synonyms: N-(1-butyl-1H-tetrazol-5-yl)-N'-1-oxaspiro[4.4]non-3-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.789886
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6681869
• LogD (pH = 7.4): 1.6519336
• Log P: 1.6683986
• Molar Refractivity: 95.2308 cm^3
• Polarizability: 30.912752 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.47
• LOG S: -3.56
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 5