ethyl 1-{3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidine-3-carboxylate

• ChemBase ID: 858960
• Molecular Formular: C20H28N2O5
• Molecular Mass: 376.44672
• Monoisotopic Mass: 376.19982201
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2occc2)CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCC1(CCC(=O)N1)Cc1ccco1
• InChI: InChI=1S/C20H28N2O5/c1-2-26-19(25)15-5-3-11-22(14-15)18(24)8-10-20(9-7-17(23)21-20)13-16-6-4-12-27-16/h4,6,12,15H,2-3,5,7-11,13-14H2,1H3,(H,21,23)
• InChIKey: GTTYXYBNQGMNNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-{3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-{3-[2-(furan-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanoyl}piperidine-3-carboxylate
• Synonyms: ethyl 1-{3-[2-(2-furylmethyl)-5-oxo-2-pyrrolidinyl]propanoyl}-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.726634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6243924
• LogD (pH = 7.4): 0.6243927
• Log P: 0.62439287
• Molar Refractivity: 98.5868 cm^3
• Polarizability: 38.447224 Å^3
• Polar Surface Area: 88.85 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: 1.57
• LOG S: -2.28
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 6