2-{7,9-dimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase ID: 241222
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: N1(C(=O)NC2(C1=O)CC(CC(C2)C)C)CC(=O)O
• Canonical SMILES: CC1CC(C)CC2(C1)NC(=O)N(C2=O)CC(=O)O
• InChI: InChI=1S/C12H18N2O4/c1-7-3-8(2)5-12(4-7)10(17)14(6-9(15)16)11(18)13-12/h7-8H,3-6H2,1-2H3,(H,13,18)(H,15,16)
• InChIKey: NFEWOXHSNQUNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{7,9-dimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC Traditional name: {7,9-dimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
• Synonyms: 2-{7,9-dimethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid

Database IDs

• MDL Number: MFCD20600336
• PubChem SID: 164297132
• PubChem CID: 64752421

CALCULATED PROPERTIES

• Acid pKa: 3.913282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7400014
• LogD (pH = 7.4): -2.3538134
• Log P: 0.8528948
• Molar Refractivity: 62.1786 cm^3
• Polarizability: 24.429188 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 1.835

Product Information

• Purity: 95%