2-{8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid

• ChemBase ID: 239173
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: N1(C(=O)NC2(C1=O)CCC(CC2)CC)CC(=O)O
• Canonical SMILES: CCC1CCC2(CC1)NC(=O)N(C2=O)CC(=O)O
• InChI: InChI=1S/C12H18N2O4/c1-2-8-3-5-12(6-4-8)10(17)14(7-9(15)16)11(18)13-12/h8H,2-7H2,1H3,(H,13,18)(H,15,16)
• InChIKey: HIGUZLALYBCEKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC Traditional name: {8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl}acetic acid
• Synonyms: (8-ethyl-2,4-dioxo-1,3-diazaspiro[4.5]dec-3-yl)acetic acid

Database IDs

• MDL Number: MFCD06360006
• PubChem SID: 164295083
• PubChem CID: 4868349

CALCULATED PROPERTIES

• Acid pKa: 3.720054
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7689879
• LogD (pH = 7.4): -2.2868671
• Log P: 1.0104444
• Molar Refractivity: 62.231 cm^3
• Polarizability: 24.429188 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 0.557

Product Information

• Purity: 95%