N-[3-(2-methoxyphenyl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 426798
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CCCNC(=O)C1CN(C(=O)C1)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-9-3-2-7-17(19)8-5-11-23-21(26)18-12-20(25)24(15-18)14-16-6-4-10-22-13-16/h2-4,6-7,9-10,13,18H,5,8,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: TVWNKPKVUFIXAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methoxyphenyl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(2-methoxyphenyl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[3-(2-methoxyphenyl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.374073
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1740103
• LogD (pH = 7.4): 1.2452749
• Log P: 1.2462846
• Molar Refractivity: 102.8469 cm^3
• Polarizability: 39.801315 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.92
• LOG S: -1.36
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8