N,N-dimethyl-3-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]pyrrolidine-1-sulfonamide

• ChemBase ID: 592735
• Molecular Formular: C12H19N3O3S
• Molecular Mass: 285.36256
• Monoisotopic Mass: 285.11471248
• SMILES: S(=O)(=O)(N1CC(Cc2c[nH]c(=O)cc2)CC1)N(C)C
• Canonical SMILES: O=c1ccc(c[nH]1)CC1CCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C12H19N3O3S/c1-14(2)19(17,18)15-6-5-11(9-15)7-10-3-4-12(16)13-8-10/h3-4,8,11H,5-7,9H2,1-2H3,(H,13,16)
• InChIKey: GGTVJPKDMVXKLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-3-[(6-oxo-1,6-dihydropyridin-3-yl)methyl]pyrrolidine-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-3-[(6-oxo-1H-pyridin-3-yl)methyl]pyrrolidine-1-sulfonamide
• Synonyms: N,N-dimethyl-3-[(6-oxo-1,6-dihydro-3-pyridinyl)methyl]-1-pyrrolidinesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.642124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9739024
• LogD (pH = 7.4): -0.9739228
• Log P: -0.97390074
• Molar Refractivity: 74.3651 cm^3
• Polarizability: 28.983604 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -1.64
• LOG S: -1.19
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2