2-{3-[(4-fluorophenyl)methyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl}acetic acid

• ChemBase ID: 115653
• Molecular Formular: C16H18FN3O4
• Molecular Mass: 335.3302232
• Monoisotopic Mass: 335.12813429
• SMILES: N1(C(=O)NC2(C1=O)CCN(CC(=O)O)CC2)Cc1ccc(F)cc1
• Canonical SMILES: OC(=O)CN1CCC2(CC1)NC(=O)N(C2=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O4/c17-12-3-1-11(2-4-12)9-20-14(23)16(18-15(20)24)5-7-19(8-6-16)10-13(21)22/h1-4H,5-10H2,(H,18,24)(H,21,22)
• InChIKey: DSNKHNLNWSSZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09965538
• PubChem SID: 162100805
• PubChem CID: 42065012

CALCULATED PROPERTIES

• Acid pKa: 1.2735715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3563688
• LogD (pH = 7.4): -2.3617322
• Log P: -2.3563678
• Molar Refractivity: 82.3473 cm^3
• Polarizability: 31.556498 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 35.225

Product Information

• Purity: 95+%