1-cycloheptyl-4-[(dimethylsulfamoyl)amino]pyrrolidin-2-one

• ChemBase ID: 866290
• Molecular Formular: C13H25N3O3S
• Molecular Mass: 303.4209
• Monoisotopic Mass: 303.16166268
• SMILES: S(=O)(=O)(NC1CC(=O)N(C1)C1CCCCCC1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)NC1CN(C(=O)C1)C1CCCCCC1)C
• InChI: InChI=1S/C13H25N3O3S/c1-15(2)20(18,19)14-11-9-13(17)16(10-11)12-7-5-3-4-6-8-12/h11-12,14H,3-10H2,1-2H3
• InChIKey: APAQDILNBKCSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptyl-4-[(dimethylsulfamoyl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-cycloheptyl-4-[(dimethylsulfamoyl)amino]pyrrolidin-2-one
• Synonyms: N'-(1-cycloheptyl-5-oxo-3-pyrrolidinyl)-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16720578
• LogD (pH = 7.4): 0.16690749
• Log P: 0.16721116
• Molar Refractivity: 77.2477 cm^3
• Polarizability: 31.310177 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: 5
• H Donor: 1
• Log P: 2.47
• LOG S: -2.92
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 2