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

• ChemBase ID: 841737
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)C(=O)CN1C(=O)CNC1=O)OC
• InChI: InChI=1S/C17H21N3O5/c1-24-12-3-4-14(25-2)13(7-12)11-5-6-19(9-11)16(22)10-20-15(21)8-18-17(20)23/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,18,23)
• InChIKey: AMPVCZCPYYVKSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703211
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5189201
• LogD (pH = 7.4): -0.5189412
• Log P: -0.5189198
• Molar Refractivity: 88.677 cm^3
• Polarizability: 34.202793 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.28
• LOG S: -3.28
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5