6-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 600067
• Molecular Formular: C24H26N2O4
• Molecular Mass: 406.47424
• Monoisotopic Mass: 406.18925732
• SMILES: C12(C(C1)C(=O)Nc1ccccc1)CCN(C(=O)CCc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: O=C(C1CC21CCN(CC2)C(=O)CCc1ccc2c(c1)OCO2)Nc1ccccc1
• InChI: InChI=1S/C24H26N2O4/c27-22(9-7-17-6-8-20-21(14-17)30-16-29-20)26-12-10-24(11-13-26)15-19(24)23(28)25-18-4-2-1-3-5-18/h1-6,8,14,19H,7,9-13,15-16H2,(H,25,28)
• InChIKey: HLPZGUTWHWEXHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: 6-[3-(2H-1,3-benzodioxol-5-yl)propanoyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: 6-[3-(1,3-benzodioxol-5-yl)propanoyl]-N-phenyl-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.012866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9499586
• LogD (pH = 7.4): 2.9499586
• Log P: 2.9499586
• Molar Refractivity: 113.2298 cm^3
• Polarizability: 43.59518 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.79
• LOG S: -4.83
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5