5-{[1-(morpholine-4-sulfonyl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 497039
• Molecular Formular: C14H21N3O4S
• Molecular Mass: 327.39924
• Monoisotopic Mass: 327.12527717
• SMILES: S(=O)(=O)(N1CC(Cc2c[nH]c(=O)cc2)CC1)N1CCOCC1
• Canonical SMILES: O=c1ccc(c[nH]1)CC1CCN(C1)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C14H21N3O4S/c18-14-2-1-12(10-15-14)9-13-3-4-17(11-13)22(19,20)16-5-7-21-8-6-16/h1-2,10,13H,3-9,11H2,(H,15,18)
• InChIKey: QFGMTZPHJGMZIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(morpholine-4-sulfonyl)pyrrolidin-3-yl]methyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-{[1-(morpholine-4-sulfonyl)pyrrolidin-3-yl]methyl}-1H-pyridin-2-one
• Synonyms: 5-{[1-(4-morpholinylsulfonyl)-3-pyrrolidinyl]methyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642124
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1924015
• LogD (pH = 7.4): -1.1924232
• Log P: -1.1924012
• Molar Refractivity: 83.4396 cm^3
• Polarizability: 32.6612 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: -2.42
• LOG S: -0.83
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 2