3-(3-hydroxy-3-methylbutyl)-N-{1-oxaspiro[4.4]nonan-3-yl}benzamide

• ChemBase ID: 561682
• Molecular Formular: C20H29NO3
• Molecular Mass: 331.44916
• Monoisotopic Mass: 331.21474379
• SMILES: C(=O)(NC1CC2(OC1)CCCC2)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C20H29NO3/c1-19(2,23)11-8-15-6-5-7-16(12-15)18(22)21-17-13-20(24-14-17)9-3-4-10-20/h5-7,12,17,23H,3-4,8-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: AUSPZRBIGSKDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-{1-oxaspiro[4.4]nonan-3-yl}benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-{1-oxaspiro[4.4]nonan-3-yl}benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-1-oxaspiro[4.4]non-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.925902
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8902907
• LogD (pH = 7.4): 2.890291
• Log P: 2.890291
• Molar Refractivity: 95.1749 cm^3
• Polarizability: 36.875237 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -3.75
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5