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

• ChemBase ID: 824037
• Molecular Formular: C18H22N2O6
• Molecular Mass: 362.37708
• Monoisotopic Mass: 362.14778643
• SMILES: c1(C(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C18H22N2O6/c1-25-13-5-3-4-11(15(13)26-2)16(22)20-8-6-18(7-9-20)12(17(23)24)10-14(21)19-18/h3-5,12H,6-10H2,1-2H3,(H,19,21)(H,23,24)
• InChIKey: QUYNJXJAGRONGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5979488
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.3820012
• LogD (pH = 7.4): -3.8284137
• Log P: -0.48465624
• Molar Refractivity: 91.5526 cm^3
• Polarizability: 35.168938 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.3
• LOG S: -2.9
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 4