1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase ID: 446488
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: n1(nnnc1)c1ccc(CC(=O)N2CCC3(OCCC3)CCC2)cc1
• Canonical SMILES: O=C(N1CCCC2(CC1)CCCO2)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C18H23N5O2/c24-17(22-10-1-7-18(9-11-22)8-2-12-25-18)13-15-3-5-16(6-4-15)23-14-19-20-21-23/h3-6,14H,1-2,7-13H2
• InChIKey: OWGPASYXKKQGFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 1-{1-oxa-8-azaspiro[4.6]undecan-8-yl}-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]ethanone
• Synonyms: 8-{[4-(1H-tetrazol-1-yl)phenyl]acetyl}-1-oxa-8-azaspiro[4.6]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0969428
• LogD (pH = 7.4): 1.0969429
• Log P: 1.0969429
• Molar Refractivity: 96.4668 cm^3
• Polarizability: 36.364502 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.19
• LOG S: -2.71
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 3