1-[(3,4-dimethoxypyridin-2-yl)methyl]-5-methylpyrrolidin-2-one

• ChemBase ID: 550528
• Molecular Formular: C13H18N2O3
• Molecular Mass: 250.29362
• Monoisotopic Mass: 250.13174245
• SMILES: N1(Cc2c(c(ccn2)OC)OC)C(=O)CCC1C
• Canonical SMILES: COc1c(nccc1OC)CN1C(C)CCC1=O
• InChI: InChI=1S/C13H18N2O3/c1-9-4-5-12(16)15(9)8-10-13(18-3)11(17-2)6-7-14-10/h6-7,9H,4-5,8H2,1-3H3
• InChIKey: RQCSZVARCAVKKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-5-methylpyrrolidin-2-one
• IUPAC Traditional name: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-5-methylpyrrolidin-2-one
• Synonyms: 1-[(3,4-dimethoxypyridin-2-yl)methyl]-5-methylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11579394
• LogD (pH = 7.4): 0.32994112
• Log P: 0.33357185
• Molar Refractivity: 66.4333 cm^3
• Polarizability: 26.016064 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.78
• LOG S: -1.69
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4