3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(pyridin-3-yloxy)ethyl]propanamide

• ChemBase ID: 863142
• Molecular Formular: C22H25N3O5
• Molecular Mass: 411.451
• Monoisotopic Mass: 411.17942092
• SMILES: N1C(Cc2cc3c(OCO3)cc2)(CCC(=O)NCCOc2cnccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc2c(c1)OCO2)NCCOc1cccnc1
• InChI: InChI=1S/C22H25N3O5/c26-20(24-10-11-28-17-2-1-9-23-14-17)5-7-22(8-6-21(27)25-22)13-16-3-4-18-19(12-16)30-15-29-18/h1-4,9,12,14H,5-8,10-11,13,15H2,(H,24,26)(H,25,27)
• InChIKey: IALHTGCPGXZUSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(pyridin-3-yloxy)ethyl]propanamide
• IUPAC Traditional name: 3-[2-(2H-1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidin-2-yl]-N-[2-(pyridin-3-yloxy)ethyl]propanamide
• Synonyms: 3-[2-(1,3-benzodioxol-5-ylmethyl)-5-oxo-2-pyrrolidinyl]-N-[2-(3-pyridinyloxy)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.593418
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.8177796
• LogD (pH = 7.4): 0.8860983
• Log P: 0.88706213
• Molar Refractivity: 107.6054 cm^3
• Polarizability: 42.30989 Å^3
• Polar Surface Area: 98.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.45
• LOG S: -1.78
• Polar Surface Area: 98.78 Å^2
• Rotatable Bonds: 9