4-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-4-oxobutane-1-sulfonamide

• ChemBase ID: 443610
• Molecular Formular: C16H24N2O3S
• Molecular Mass: 324.43836
• Monoisotopic Mass: 324.15076364
• SMILES: N1(CC(C(C1)(C)C)c1ccccc1)C(=O)CCCS(=O)(=O)N
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)c1ccccc1)CCCS(=O)(=O)N
• InChI: InChI=1S/C16H24N2O3S/c1-16(2)12-18(15(19)9-6-10-22(17,20)21)11-14(16)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12H2,1-2H3,(H2,17,20,21)
• InChIKey: NQPJLYPZYMLLFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-4-oxobutane-1-sulfonamide
• IUPAC Traditional name: 4-(3,3-dimethyl-4-phenylpyrrolidin-1-yl)-4-oxobutane-1-sulfonamide
• Synonyms: 4-(3,3-dimethyl-4-phenyl-1-pyrrolidinyl)-4-oxo-1-butanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.700947
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9085539
• LogD (pH = 7.4): 0.9085352
• Log P: 0.90855443
• Molar Refractivity: 86.3226 cm^3
• Polarizability: 34.54377 Å^3
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.82
• LOG S: -3.12
• Polar Surface Area: 80.47 Å^2
• Rotatable Bonds: 5