N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-2-(4-methanesulfonylphenyl)acetamide

• ChemBase ID: 456931
• Molecular Formular: C18H26N2O4S
• Molecular Mass: 366.47504
• Monoisotopic Mass: 366.16132832
• SMILES: N1(C(=O)CC(C1)CNC(=O)Cc1ccc(S(=O)(=O)C)cc1)C(C)(C)C
• Canonical SMILES: O=C(Cc1ccc(cc1)S(=O)(=O)C)NCC1CC(=O)N(C1)C(C)(C)C
• InChI: InChI=1S/C18H26N2O4S/c1-18(2,3)20-12-14(10-17(20)22)11-19-16(21)9-13-5-7-15(8-6-13)25(4,23)24/h5-8,14H,9-12H2,1-4H3,(H,19,21)
• InChIKey: OQMOGLGHOYDYSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-2-(4-methanesulfonylphenyl)acetamide
• IUPAC Traditional name: N-[(1-tert-butyl-5-oxopyrrolidin-3-yl)methyl]-2-(4-methanesulfonylphenyl)acetamide
• Synonyms: N-[(1-tert-butyl-5-oxo-3-pyrrolidinyl)methyl]-2-[4-(methylsulfonyl)phenyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: -0.01
• LOG S: -2.61

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.171612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.05449038
• LogD (pH = 7.4): 0.05449051
• Log P: 0.05449052
• Molar Refractivity: 97.0885 cm^3
• Polarizability: 38.277176 Å^3
• Polar Surface Area: 83.55 Å^2