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

• ChemBase ID: 575734
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: n1(nnnc1C)c1ccc(NC(=O)NC2CC3(OC2)CCCC3)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1nnnc1C)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C17H22N6O2/c1-12-20-21-22-23(12)15-6-4-13(5-7-15)18-16(24)19-14-10-17(25-11-14)8-2-3-9-17/h4-7,14H,2-3,8-11H2,1H3,(H2,18,19,24)
• InChIKey: OHUDYSRFLVRSHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508525
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4412724
• LogD (pH = 7.4): 1.4412727
• Log P: 1.4412727
• Molar Refractivity: 95.7829 cm^3
• Polarizability: 35.58571 Å^3
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.58
• LOG S: -3.05
• Polar Surface Area: 93.96 Å^2
• Rotatable Bonds: 3