1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea

• ChemBase ID: 709231
• Molecular Formular: C12H23N3O2
• Molecular Mass: 241.32992
• Monoisotopic Mass: 241.17902699
• SMILES: N1(C(=O)CC(C1)NC(=O)NCC)CC(C)(C)C
• Canonical SMILES: CCNC(=O)NC1CC(=O)N(C1)CC(C)(C)C
• InChI: InChI=1S/C12H23N3O2/c1-5-13-11(17)14-9-6-10(16)15(7-9)8-12(2,3)4/h9H,5-8H2,1-4H3,(H2,13,14,17)
• InChIKey: KEABHIKTRUFJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea
• IUPAC Traditional name: 1-[1-(2,2-dimethylpropyl)-5-oxopyrrolidin-3-yl]-3-ethylurea
• Synonyms: N-[1-(2,2-dimethylpropyl)-5-oxo-3-pyrrolidinyl]-N'-ethylurea

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.269714
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.3062778
• LogD (pH = 7.4): 0.30627793
• Log P: 0.30627793
• Molar Refractivity: 65.9277 cm^3
• Polarizability: 25.678549 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 3
• H Acceptors: 2
• H Donor: 2
• Log P: 2.26
• LOG S: -1.69