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

• ChemBase ID: 403736
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: c1(C(=O)N2[C@H](C(=O)N3CCOCC3)CCC2)c(=O)[nH]c(cc1C)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1c(C)cc([nH]c1=O)C)N1CCOCC1
• InChI: InChI=1S/C17H23N3O4/c1-11-10-12(2)18-15(21)14(11)17(23)20-5-3-4-13(20)16(22)19-6-8-24-9-7-19/h10,13H,3-9H2,1-2H3,(H,18,21)/t13-/m0/s1
• InChIKey: OIMHLHXXGMRXFN-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033744
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.79240674
• LogD (pH = 7.4): -0.7924948
• Log P: -0.79240537
• Molar Refractivity: 89.8973 cm^3
• Polarizability: 33.75343 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.79
• LOG S: -2.27
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 2