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

• ChemBase ID: 233049
• Molecular Formular: C13H20N2O4
• Molecular Mass: 268.3089
• Monoisotopic Mass: 268.14230713
• SMILES: N1(C(=O)NC2(C1=O)CC(CC(C2)C)(C)C)CC(=O)O
• Canonical SMILES: CC1CC(C)(C)CC2(C1)NC(=O)N(C2=O)CC(=O)O
• InChI: InChI=1S/C13H20N2O4/c1-8-4-12(2,3)7-13(5-8)10(18)15(6-9(16)17)11(19)14-13/h8H,4-7H2,1-3H3,(H,14,19)(H,16,17)
• InChIKey: MWVCTRQTVQEROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06373468
• PubChem SID: 164288959
• PubChem CID: 3289696

CALCULATED PROPERTIES

• Acid pKa: 3.9783282
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37735784
• LogD (pH = 7.4): -2.0184522
• Log P: 1.152942
• Molar Refractivity: 66.6537 cm^3
• Polarizability: 26.25196 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.066

Product Information

• Purity: 95%