N-[3-(4-methoxyphenyl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 732105
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1ccc(cc1)OC)Cc1cnccc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)C1CC(=O)N(C1)Cc1cccnc1
• InChI: InChI=1S/C21H25N3O3/c1-27-19-8-6-16(7-9-19)4-3-11-23-21(26)18-12-20(25)24(15-18)14-17-5-2-10-22-13-17/h2,5-10,13,18H,3-4,11-12,14-15H2,1H3,(H,23,26)
• InChIKey: XYMMGEUOIVUKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methoxyphenyl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-methoxyphenyl)propyl]-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[3-(4-methoxyphenyl)propyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.373071
• 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: 39.80117 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 8

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