2-[9-(2-hydroxy-4-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid

• ChemBase ID: 436549
• Molecular Formular: C19H24N2O6
• Molecular Mass: 376.40366
• Monoisotopic Mass: 376.1634365
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC(=O)O)CC2)c(cc(cc1)OC)O
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CC(=O)O
• InChI: InChI=1S/C19H24N2O6/c1-27-13-2-3-14(15(22)10-13)18(26)20-8-6-19(7-9-20)5-4-16(23)21(12-19)11-17(24)25/h2-3,10,22H,4-9,11-12H2,1H3,(H,24,25)
• InChIKey: HZNNQINTJRSAOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[9-(2-hydroxy-4-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• IUPAC Traditional name: [9-(2-hydroxy-4-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undecan-2-yl]acetic acid
• Synonyms: [9-(2-hydroxy-4-methoxybenzoyl)-3-oxo-2,9-diazaspiro[5.5]undec-2-yl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7634373
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.91608155
• LogD (pH = 7.4): -2.5361943
• Log P: 0.8225283
• Molar Refractivity: 96.6206 cm^3
• Polarizability: 36.924778 Å^3
• Polar Surface Area: 107.38 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: 0.92
• LOG S: -2.15
• Polar Surface Area: 107.38 Å^2
• Rotatable Bonds: 4