2-(1-methyl-1H-pyrrol-3-yl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 353532
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: C1(=O)N(CC(C1)NC(=O)Cc1cn(cc1)C)CCCc1ccccc1
• Canonical SMILES: O=C(Cc1ccn(c1)C)NC1CN(C(=O)C1)CCCc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-22-11-9-17(14-22)12-19(24)21-18-13-20(25)23(15-18)10-5-8-16-6-3-2-4-7-16/h2-4,6-7,9,11,14,18H,5,8,10,12-13,15H2,1H3,(H,21,24)
• InChIKey: SDDZGJMAFUXRHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrrol-3-yl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: 2-(1-methylpyrrol-3-yl)-N-[5-oxo-1-(3-phenylpropyl)pyrrolidin-3-yl]acetamide
• Synonyms: 2-(1-methyl-1H-pyrrol-3-yl)-N-[5-oxo-1-(3-phenylpropyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.656088
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0326383
• LogD (pH = 7.4): 2.0326383
• Log P: 2.0326383
• Molar Refractivity: 97.8094 cm^3
• Polarizability: 37.64882 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.04
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 7