3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(pyridin-3-yl)propyl]propanamide

• ChemBase ID: 503967
• Molecular Formular: C22H26ClN3O2
• Molecular Mass: 399.91374
• Monoisotopic Mass: 399.17135477
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCCCc2cnccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl)NCCCc1cccnc1
• InChI: InChI=1S/C22H26ClN3O2/c23-19-7-5-17(6-8-19)15-22(12-10-21(28)26-22)11-9-20(27)25-14-2-4-18-3-1-13-24-16-18/h1,3,5-8,13,16H,2,4,9-12,14-15H2,(H,25,27)(H,26,28)
• InChIKey: ZCIYUVLCMUKEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(pyridin-3-yl)propyl]propanamide
• IUPAC Traditional name: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[3-(pyridin-3-yl)propyl]propanamide
• Synonyms: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-[3-(3-pyridinyl)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.52178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5890708
• LogD (pH = 7.4): 2.6801953
• Log P: 2.6815267
• Molar Refractivity: 110.0597 cm^3
• Polarizability: 42.832188 Å^3
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -3.6
• Polar Surface Area: 71.09 Å^2
• Rotatable Bonds: 9