2-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one

• ChemBase ID: 851730
• Molecular Formular: C17H20N6O3
• Molecular Mass: 356.3791
• Monoisotopic Mass: 356.15968853
• SMILES: C12(C(=O)NCCC2)CN(C(=O)COc2ccc(n3nnnc3)cc2)CC1
• Canonical SMILES: O=C(N1CCC2(C1)CCCNC2=O)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H20N6O3/c24-15(22-9-7-17(11-22)6-1-8-18-16(17)25)10-26-14-4-2-13(3-5-14)23-12-19-20-21-23/h2-5,12H,1,6-11H2,(H,18,25)
• InChIKey: CFNLSCXREHKGTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• IUPAC Traditional name: 2-{2-[4-(1,2,3,4-tetrazol-1-yl)phenoxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one
• Synonyms: 2-{[4-(1H-tetrazol-1-yl)phenoxy]acetyl}-2,7-diazaspiro[4.5]decan-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.042768
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.30037546
• LogD (pH = 7.4): -0.3003754
• Log P: -0.3003753
• Molar Refractivity: 94.8725 cm^3
• Polarizability: 35.76935 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.04
• LOG S: -2.22
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 4