3-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 657583
• Molecular Formular: C16H16FN5O3
• Molecular Mass: 345.3283432
• Monoisotopic Mass: 345.12371762
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(c2nc3c([nH]2)ccc(c3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCN1C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H16FN5O3/c17-9-3-4-10-11(6-9)20-15(19-10)12-2-1-5-21(12)14(24)8-22-13(23)7-18-16(22)25/h3-4,6,12H,1-2,5,7-8H2,(H,18,25)(H,19,20)
• InChIKey: YCYGJYMSRKZWLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[2-(5-fluoro-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-[2-(5-fluoro-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.333978
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37301752
• LogD (pH = 7.4): -0.26542166
• Log P: -0.26379815
• Molar Refractivity: 83.9958 cm^3
• Polarizability: 33.148453 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.02
• LOG S: -3.04
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 3