4-oxo-4-[2-(pyridin-2-yl)pyrrolidin-1-yl]butane-1-sulfonamide

• ChemBase ID: 636108
• Molecular Formular: C13H19N3O3S
• Molecular Mass: 297.37326
• Monoisotopic Mass: 297.11471248
• SMILES: S(=O)(=O)(N)CCCC(=O)N1C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)CCCS(=O)(=O)N
• InChI: InChI=1S/C13H19N3O3S/c14-20(18,19)10-4-7-13(17)16-9-3-6-12(16)11-5-1-2-8-15-11/h1-2,5,8,12H,3-4,6-7,9-10H2,(H2,14,18,19)
• InChIKey: FPUSJFHZANQTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-4-[2-(pyridin-2-yl)pyrrolidin-1-yl]butane-1-sulfonamide
• IUPAC Traditional name: 4-oxo-4-[2-(pyridin-2-yl)pyrrolidin-1-yl]butane-1-sulfonamide
• Synonyms: 4-oxo-4-[2-(2-pyridinyl)-1-pyrrolidinyl]-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700946
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54724044
• LogD (pH = 7.4): -0.53316927
• Log P: -0.5329672
• Molar Refractivity: 74.5651 cm^3
• Polarizability: 30.00182 Å^3
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.74
• LOG S: -0.75
• Polar Surface Area: 93.36 Å^2
• Rotatable Bonds: 5