9-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase ID: 647339
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CCC3(CC2)OCCCC3O)cc1
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H21N5O3/c23-15-2-1-11-25-17(15)7-9-21(10-8-17)16(24)13-3-5-14(6-4-13)22-12-18-19-20-22/h3-6,12,15,23H,1-2,7-11H2
• InChIKey: LNGMHGKTADCZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC Traditional name: 9-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• Synonyms: 9-[4-(1H-tetrazol-1-yl)benzoyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986241
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.030920349
• LogD (pH = 7.4): -0.030920202
• Log P: -0.030920086
• Molar Refractivity: 93.7333 cm^3
• Polarizability: 34.96547 Å^3
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.51
• LOG S: -2.58
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 2