3-ethyl-8-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 528274
• Molecular Formular: C17H20N6O4
• Molecular Mass: 372.3785
• Monoisotopic Mass: 372.15460315
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CC)CC2)cc(n2nnnc2)ccc1O
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)C(=O)c1cc(ccc1O)n1cnnn1
• InChI: InChI=1S/C17H20N6O4/c1-2-21-10-17(27-16(21)26)5-7-22(8-6-17)15(25)13-9-12(3-4-14(13)24)23-11-18-19-20-23/h3-4,9,11,24H,2,5-8,10H2,1H3
• InChIKey: SFYAIJUZYKFLSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-8-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-ethyl-8-[2-hydroxy-5-(1,2,3,4-tetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-ethyl-8-[2-hydroxy-5-(1H-tetrazol-1-yl)benzoyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.629899
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.63682073
• LogD (pH = 7.4): 0.6124571
• Log P: 0.6371406
• Molar Refractivity: 97.8607 cm^3
• Polarizability: 36.22978 Å^3
• Polar Surface Area: 113.68 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: 0.08
• LOG S: -2.71
• Polar Surface Area: 113.68 Å^2
• Rotatable Bonds: 3