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

• ChemBase ID: 314323
• Molecular Formular: C20H22N2O6
• Molecular Mass: 386.39848
• Monoisotopic Mass: 386.14778643
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C20H22N2O6/c1-11-13-4-3-12(27-2)9-15(13)28-17(11)18(24)22-7-5-20(6-8-22)14(19(25)26)10-16(23)21-20/h3-4,9,14H,5-8,10H2,1-2H3,(H,21,23)(H,25,26)
• InChIKey: VRPWHZQRAPIFLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.426891
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8412654
• LogD (pH = 7.4): -2.6015677
• Log P: 0.26556093
• Molar Refractivity: 98.8492 cm^3
• Polarizability: 38.732674 Å^3
• Polar Surface Area: 109.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.66
• LOG S: -2.76
• Polar Surface Area: 109.08 Å^2
• Rotatable Bonds: 3