(2S)-N1-[2-(2-ethoxyethoxy)phenyl]pyrrolidine-1,2-dicarboxamide

• ChemBase ID: 725179
• Molecular Formular: C16H23N3O4
• Molecular Mass: 321.37152
• Monoisotopic Mass: 321.16885623
• SMILES: C(=O)(N1[C@H](C(=O)N)CCC1)Nc1c(OCCOCC)cccc1
• Canonical SMILES: CCOCCOc1ccccc1NC(=O)N1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C16H23N3O4/c1-2-22-10-11-23-14-8-4-3-6-12(14)18-16(21)19-9-5-7-13(19)15(17)20/h3-4,6,8,13H,2,5,7,9-11H2,1H3,(H2,17,20)(H,18,21)/t13-/m0/s1
• InChIKey: ZBSSDLFQHWNYBC-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N1-[2-(2-ethoxyethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
• IUPAC Traditional name: (2S)-N1-[2-(2-ethoxyethoxy)phenyl]pyrrolidine-1,2-dicarboxamide
• Synonyms: (2S)-N~1~-[2-(2-ethoxyethoxy)phenyl]pyrrolidine-1,2-dicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.818183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7657182
• LogD (pH = 7.4): 0.76570266
• Log P: 0.7657184
• Molar Refractivity: 86.8395 cm^3
• Polarizability: 32.971626 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.44
• LOG S: -2.48
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 7