8-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase ID: 710390
• Molecular Formular: C15H17N5O3
• Molecular Mass: 315.32718
• Monoisotopic Mass: 315.13313943
• SMILES: c1(nn[nH]n1)c1ccc(CN2CCC3(OC(=O)OC3)CC2)cc1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C15H17N5O3/c21-14-22-10-15(23-14)5-7-20(8-6-15)9-11-1-3-12(4-2-11)13-16-18-19-17-13/h1-4H,5-10H2,(H,16,17,18,19)
• InChIKey: HVAXKEJCYZOUCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC Traditional name: 8-{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• Synonyms: 8-[4-(2H-tetrazol-5-yl)benzyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.4300594
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.0477668
• LogD (pH = 7.4): 0.4767957
• Log P: 0.6488818
• Molar Refractivity: 94.3829 cm^3
• Polarizability: 31.953444 Å^3
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.92
• LOG S: -1.28
• Polar Surface Area: 93.23 Å^2
• Rotatable Bonds: 3