1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 488451
• Molecular Formular: C18H23N5O3
• Molecular Mass: 357.40692
• Monoisotopic Mass: 357.18008962
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CCC3(CC2)OCCCC3O)cc1
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H23N5O3/c24-16-2-1-11-26-18(16)7-9-22(10-8-18)17(25)12-14-3-5-15(6-4-14)23-13-19-20-21-23/h3-6,13,16,24H,1-2,7-12H2
• InChIKey: UHHZKSQEVVDHQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• Synonyms: 9-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986242
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.0507548
• LogD (pH = 7.4): -0.05075482
• Log P: -0.050754704
• Molar Refractivity: 97.7847 cm^3
• Polarizability: 37.00713 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.49
• LOG S: -2.22
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 3