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

• ChemBase ID: 115652
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: N1(C(=O)NC2(C1=O)CCN(CC2)Cc1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC2(C1=O)CCN(CC2)Cc1ccccc1
• InChI: InChI=1S/C16H19N3O4/c20-13(21)11-19-14(22)16(17-15(19)23)6-8-18(9-7-16)10-12-4-2-1-3-5-12/h1-5H,6-11H2,(H,17,23)(H,20,21)
• InChIKey: SQVWAFNWFNAQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetic acid
• IUPAC Traditional name: {8-benzyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl}acetic acid
• Synonyms: (8-Benzyl-2,4-dioxo-1,3,8-triaza-spiro[4.5]dec-3-yl)-acetic acid

Database IDs

• MDL Number: MFCD09965537
• PubChem SID: 162101345
• PubChem CID: 42065010

CALCULATED PROPERTIES

• Acid pKa: 3.3898149
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.50206
• LogD (pH = 7.4): -2.5134308
• Log P: -2.500555
• Molar Refractivity: 82.1309 cm^3
• Polarizability: 31.800745 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.772

Product Information

• Purity: 95+%