2-hydroxy-5-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)benzoic acid

• ChemBase ID: 605418
• Molecular Formular: C16H20N2O5
• Molecular Mass: 320.3404
• Monoisotopic Mass: 320.13722175
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cc(C(=O)O)c(cc1)O)CCC2)C
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)Cc1ccc(c(c1)C(=O)O)O
• InChI: InChI=1S/C16H20N2O5/c1-17-9-16(23-15(17)22)5-2-6-18(10-16)8-11-3-4-13(19)12(7-11)14(20)21/h3-4,7,19H,2,5-6,8-10H2,1H3,(H,20,21)
• InChIKey: FSRCPOBZAROTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-5-({3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]decan-7-yl}methyl)benzoic acid
• Synonyms: 2-hydroxy-5-[(3-methyl-2-oxo-1-oxa-3,7-diazaspiro[4.5]dec-7-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.6866333
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.72987694
• LogD (pH = 7.4): -0.8649257
• Log P: -0.7295781
• Molar Refractivity: 82.8835 cm^3
• Polarizability: 31.875168 Å^3
• Polar Surface Area: 90.31 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: 1.73
• LOG S: -2.43
• Polar Surface Area: 90.31 Å^2
• Rotatable Bonds: 3