4-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}butanoic acid

• ChemBase ID: 333801
• Molecular Formular: C12H20N2O3
• Molecular Mass: 240.2988
• Monoisotopic Mass: 240.14739251
• SMILES: C12(C(=O)NCCC2)CN(CC1)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1CCC2(C1)CCCNC2=O
• InChI: InChI=1S/C12H20N2O3/c15-10(16)3-1-7-14-8-5-12(9-14)4-2-6-13-11(12)17/h1-9H2,(H,13,17)(H,15,16)
• InChIKey: DNQBETQXBVKJMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}butanoic acid
• IUPAC Traditional name: 4-{6-oxo-2,7-diazaspiro[4.5]decan-2-yl}butanoic acid
• Synonyms: 4-(6-oxo-2,7-diazaspiro[4.5]dec-2-yl)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9861305
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8195183
• LogD (pH = 7.4): -2.8091726
• Log P: -2.8091586
• Molar Refractivity: 63.2433 cm^3
• Polarizability: 24.665415 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.64
• LOG S: -1.72
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4