8-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase ID: 698101
• Molecular Formular: C21H24N2O5
• Molecular Mass: 384.42566
• Monoisotopic Mass: 384.16852188
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1oc2c(c1C)ccc(c2)C)C
• InChI: InChI=1S/C21H24N2O5/c1-12-4-5-14-13(2)18(28-16(14)10-12)19(25)23-8-6-21(7-9-23)15(20(26)27)11-17(24)22(21)3/h4-5,10,15H,6-9,11H2,1-3H3,(H,26,27)
• InChIKey: YZKFIRDNRBLPIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC Traditional name: 8-(3,6-dimethyl-1-benzofuran-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• Synonyms: 8-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.499173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.11946791
• LogD (pH = 7.4): -1.6493211
• Log P: 1.1603297
• Molar Refractivity: 102.3239 cm^3
• Polarizability: 39.78276 Å^3
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.01
• LOG S: -2.87
• Polar Surface Area: 91.06 Å^2
• Rotatable Bonds: 2