1-({2-[(benzenesulfonyl)methyl]phenyl}methyl)-4-cyclopropyl-4-methylpyrrolidin-2-one

• ChemBase ID: 347304
• Molecular Formular: C22H25NO3S
• Molecular Mass: 383.5038
• Monoisotopic Mass: 383.15551467
• SMILES: S(=O)(=O)(Cc1c(CN2C(=O)CC(C3CC3)(C2)C)cccc1)c1ccccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1CS(=O)(=O)c1ccccc1)(C)C1CC1
• InChI: InChI=1S/C22H25NO3S/c1-22(19-11-12-19)13-21(24)23(16-22)14-17-7-5-6-8-18(17)15-27(25,26)20-9-3-2-4-10-20/h2-10,19H,11-16H2,1H3
• InChIKey: VNJLCKZODZWRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[(benzenesulfonyl)methyl]phenyl}methyl)-4-cyclopropyl-4-methylpyrrolidin-2-one
• IUPAC Traditional name: 1-({2-[(benzenesulfonyl)methyl]phenyl}methyl)-4-cyclopropyl-4-methylpyrrolidin-2-one
• Synonyms: 4-cyclopropyl-4-methyl-1-{2-[(phenylsulfonyl)methyl]benzyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.84883
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0963461
• LogD (pH = 7.4): 3.0963464
• Log P: 3.0963464
• Molar Refractivity: 106.5175 cm^3
• Polarizability: 42.215374 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.0
• LOG S: -4.56
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 6