1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 557947
• Molecular Formular: C15H19NO5
• Molecular Mass: 293.31506
• Monoisotopic Mass: 293.12632271
• SMILES: N1(C(=O)CC(C1)C(=O)O)CCc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(CCN2CC(CC2=O)C(=O)O)cc(c1)OC
• InChI: InChI=1S/C15H19NO5/c1-20-12-5-10(6-13(8-12)21-2)3-4-16-9-11(15(18)19)7-14(16)17/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19)
• InChIKey: RXMKVPYUIJCRHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-[2-(3,5-dimethoxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6505303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1260791
• LogD (pH = 7.4): -2.6042213
• Log P: 0.72051054
• Molar Refractivity: 75.5345 cm^3
• Polarizability: 29.310503 Å^3
• Polar Surface Area: 76.07 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: 2.0
• LOG S: -3.05
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 6