3-{2-[2-(furan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase ID: 533338
• Molecular Formular: C13H15N3O4
• Molecular Mass: 277.2759
• Monoisotopic Mass: 277.10625598
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1C(c2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccco1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C13H15N3O4/c17-11-7-14-13(19)16(11)8-12(18)15-5-1-3-9(15)10-4-2-6-20-10/h2,4,6,9H,1,3,5,7-8H2,(H,14,19)
• InChIKey: GSERQUDGYRGWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(furan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC Traditional name: 3-{2-[2-(furan-2-yl)pyrrolidin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• Synonyms: 3-{2-[2-(2-furyl)-1-pyrrolidinyl]-2-oxoethyl}-2,4-imidazolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8578676
• LogD (pH = 7.4): -0.85789186
• Log P: -0.8578673
• Molar Refractivity: 67.8577 cm^3
• Polarizability: 26.078608 Å^3
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.41
• LOG S: -2.18
• Polar Surface Area: 82.86 Å^2
• Rotatable Bonds: 3