1-{2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one

• ChemBase ID: 696161
• Molecular Formular: C20H24N2O5
• Molecular Mass: 372.41496
• Monoisotopic Mass: 372.16852188
• SMILES: n1(c(=O)c(ccc1)OC)CC(=O)N1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C20H24N2O5/c1-25-16-7-4-6-15(19(16)27-3)14-9-11-21(12-14)18(23)13-22-10-5-8-17(26-2)20(22)24/h4-8,10,14H,9,11-13H2,1-3H3
• InChIKey: DGCDDUQEYMRUOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methoxy-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-{2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2-one
• Synonyms: 1-{2-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl}-3-methoxypyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.285538
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.8141656
• LogD (pH = 7.4): 0.8141656
• Log P: 0.8141656
• Molar Refractivity: 102.3948 cm^3
• Polarizability: 38.66184 Å^3
• Polar Surface Area: 68.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -3.12
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 6