N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase ID: 442345
• Molecular Formular: C20H21N3O4
• Molecular Mass: 367.39844
• Monoisotopic Mass: 367.15320617
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1cc2c(OCO2)cc1)Cc1ccncc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1ccncc1)NCCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O4/c24-19-10-16(12-23(19)11-15-3-6-21-7-4-15)20(25)22-8-5-14-1-2-17-18(9-14)27-13-26-17/h1-4,6-7,9,16H,5,8,10-13H2,(H,22,25)
• InChIKey: UEYLACIZRJRKFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-5-oxo-1-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-5-oxo-1-(4-pyridinylmethyl)-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.023441
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4730169
• LogD (pH = 7.4): 0.58100104
• Log P: 0.5826207
• Molar Refractivity: 97.5496 cm^3
• Polarizability: 37.931454 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.42
• LOG S: -0.94
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 6