1-[2-(dimethylamino)ethyl]-N-[(2-ethoxypyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 579950
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: N1(C(=O)CC(C(=O)NCc2c(nccc2)OCC)C1)CCN(C)C
• Canonical SMILES: CCOc1ncccc1CNC(=O)C1CC(=O)N(C1)CCN(C)C
• InChI: InChI=1S/C17H26N4O3/c1-4-24-17-13(6-5-7-18-17)11-19-16(23)14-10-15(22)21(12-14)9-8-20(2)3/h5-7,14H,4,8-12H2,1-3H3,(H,19,23)
• InChIKey: OGTVASBBRLETBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-N-[(2-ethoxypyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]-N-[(2-ethoxypyridin-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-[2-(dimethylamino)ethyl]-N-[(2-ethoxy-3-pyridinyl)methyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.236253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.096795
• LogD (pH = 7.4): -1.3408777
• Log P: -0.24150838
• Molar Refractivity: 91.9595 cm^3
• Polarizability: 35.440033 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.24
• LOG S: -2.74
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 8