8-[2-(3,4-dimethoxyphenyl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 840288
• Molecular Formular: C19H24N2O6
• Molecular Mass: 376.40366
• Monoisotopic Mass: 376.1634365
• SMILES: C12(C(C(=O)O)CC(=O)N1)CCN(C(=O)Cc1cc(c(cc1)OC)OC)CC2
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C19H24N2O6/c1-26-14-4-3-12(9-15(14)27-2)10-17(23)21-7-5-19(6-8-21)13(18(24)25)11-16(22)20-19/h3-4,9,13H,5-8,10-11H2,1-2H3,(H,20,22)(H,24,25)
• InChIKey: FUNAAIIWHFYKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[2-(3,4-dimethoxyphenyl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-[2-(3,4-dimethoxyphenyl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(3,4-dimethoxyphenyl)acetyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.028251
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9868709
• LogD (pH = 7.4): -3.6471343
• Log P: -0.50449085
• Molar Refractivity: 95.604 cm^3
• Polarizability: 37.197258 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.31
• LOG S: -2.99
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 5