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

• ChemBase ID: 692171
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: N1(C(=O)c2cc(=O)[nH]c(c2)CC)CC(C1)c1ncccc1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H17N3O2/c1-2-13-7-11(8-15(20)18-13)16(21)19-9-12(10-19)14-5-3-4-6-17-14/h3-8,12H,2,9-10H2,1H3,(H,18,20)
• InChIKey: KIKBQISSSYPUPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 6-ethyl-4-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 6-ethyl-4-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.937921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.39002228
• LogD (pH = 7.4): 0.42245412
• Log P: 0.4229979
• Molar Refractivity: 80.724 cm^3
• Polarizability: 30.16596 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.32
• LOG S: -1.0
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 3