3-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one

• ChemBase ID: 439510
• Molecular Formular: C20H24N2O4
• Molecular Mass: 356.41556
• Monoisotopic Mass: 356.17360726
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C20H24N2O4/c1-12-10-13(2)21-19(23)17(12)20(24)22-9-8-14(11-22)15-6-5-7-16(25-3)18(15)26-4/h5-7,10,14H,8-9,11H2,1-4H3,(H,21,23)
• InChIKey: YSPJEKRGBNUFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-[3-(2,3-dimethoxyphenyl)pyrrolidine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
• Synonyms: 3-{[3-(2,3-dimethoxyphenyl)-1-pyrrolidinyl]carbonyl}-4,6-dimethyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2791787
• LogD (pH = 7.4): 1.2790909
• Log P: 1.2791802
• Molar Refractivity: 100.8703 cm^3
• Polarizability: 37.948612 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.48
• LOG S: -3.06
• Polar Surface Area: 71.63 Å^2
• Rotatable Bonds: 4