N-(3,5-dimethylphenyl)-6-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

• ChemBase ID: 328286
• Molecular Formular: C28H30N2O4
• Molecular Mass: 458.5488
• Monoisotopic Mass: 458.22055745
• SMILES: C12(C(C1)C(=O)Nc1cc(cc(c1)C)C)CCN(C(=O)Cc1c3c(oc(=O)c1)cc(cc3)C)CC2
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)C1CC21CCN(CC2)C(=O)Cc1cc(=O)oc2c1ccc(c2)C
• InChI: InChI=1S/C28H30N2O4/c1-17-4-5-22-20(15-26(32)34-24(22)13-17)14-25(31)30-8-6-28(7-9-30)16-23(28)27(33)29-21-11-18(2)10-19(3)12-21/h4-5,10-13,15,23H,6-9,14,16H2,1-3H3,(H,29,33)
• InChIKey: UGVHVJWRXXESFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-6-[2-(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-6-[2-(7-methyl-2-oxochromen-4-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide
• Synonyms: N-(3,5-dimethylphenyl)-6-[(7-methyl-2-oxo-2H-chromen-4-yl)acetyl]-6-azaspiro[2.5]octane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.041357
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0185075
• LogD (pH = 7.4): 4.0185075
• Log P: 4.0185075
• Molar Refractivity: 132.7169 cm^3
• Polarizability: 49.949104 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.66
• LOG S: -6.79
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4