2-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzoic acid

• ChemBase ID: 658480
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1c(C(=O)O)cccc1)CC2)CC
• Canonical SMILES: CCN1CC2(OC1=O)CCN(CC2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C17H22N2O4/c1-2-19-12-17(23-16(19)22)7-9-18(10-8-17)11-13-5-3-4-6-14(13)15(20)21/h3-6H,2,7-12H2,1H3,(H,20,21)
• InChIKey: KJWMVHOVZXDLMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzoic acid
• IUPAC Traditional name: 2-({3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzoic acid
• Synonyms: 2-[(3-ethyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2305903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1758773
• LogD (pH = 7.4): -1.1911379
• Log P: -1.1750412
• Molar Refractivity: 85.872 cm^3
• Polarizability: 33.063087 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -3.4
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 4