6-(4-methoxyphenyl)-3-[2-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 321249
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: c1(C(=O)N2C(c3ncccc3)CCC2)c(=O)[nH]c(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(c(=O)[nH]1)C(=O)N1CCCC1c1ccccn1
• InChI: InChI=1S/C22H21N3O3/c1-28-16-9-7-15(8-10-16)18-12-11-17(21(26)24-18)22(27)25-14-4-6-20(25)19-5-2-3-13-23-19/h2-3,5,7-13,20H,4,6,14H2,1H3,(H,24,26)
• InChIKey: OGWWJVOWLZRDPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5765021
• LogD (pH = 7.4): 1.5898526
• Log P: 1.590774
• Molar Refractivity: 107.1013 cm^3
• Polarizability: 40.499306 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.11619

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.76
• LOG S: -5.05
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 3