2-methoxy-5-({3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzoic acid

• ChemBase ID: 430947
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC2(CNC(=O)CC2)CC1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1CCC2(CC1)CCC(=O)NC2
• InChI: InChI=1S/C18H24N2O4/c1-24-15-3-2-13(10-14(15)17(22)23)11-20-8-6-18(7-9-20)5-4-16(21)19-12-18/h2-3,10H,4-9,11-12H2,1H3,(H,19,21)(H,22,23)
• InChIKey: CYIRFKNLYAPDAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-5-({3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-methoxy-5-({3-oxo-2,9-diazaspiro[5.5]undecan-9-yl}methyl)benzoic acid
• Synonyms: 2-methoxy-5-[(3-oxo-2,9-diazaspiro[5.5]undec-9-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.217265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6551158
• LogD (pH = 7.4): -1.672789
• Log P: -1.6543884
• Molar Refractivity: 90.5855 cm^3
• Polarizability: 34.88401 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.17
• LOG S: -3.08
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4