3-methyl-3-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]butanamide

• ChemBase ID: 698345
• Molecular Formular: C17H26N2O3S
• Molecular Mass: 338.46494
• Monoisotopic Mass: 338.1664137
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)CC(c1ccccc1)(C)C
• Canonical SMILES: O=C(CC(c1ccccc1)(C)C)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H26N2O3S/c1-17(2,15-8-4-3-5-9-15)14-16(20)18-10-13-23(21,22)19-11-6-7-12-19/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,18,20)
• InChIKey: WZMMBARQCWHJHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]butanamide
• IUPAC Traditional name: 3-methyl-3-phenyl-N-[2-(pyrrolidine-1-sulfonyl)ethyl]butanamide
• Synonyms: 3-methyl-3-phenyl-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.602904
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3579267
• LogD (pH = 7.4): 1.3579268
• Log P: 1.3579268
• Molar Refractivity: 91.2653 cm^3
• Polarizability: 36.38127 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.49
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6