N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,1-dioxo-1λ6-thiane-4-carboxamide

• ChemBase ID: 767093
• Molecular Formular: C17H21FN2O4S
• Molecular Mass: 368.4230432
• Monoisotopic Mass: 368.12060638
• SMILES: S1(=O)(=O)CCC(C(=O)NC2CC(=O)N(C2)Cc2cc(F)ccc2)CC1
• Canonical SMILES: O=C(C1CCS(=O)(=O)CC1)NC1CC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C17H21FN2O4S/c18-14-3-1-2-12(8-14)10-20-11-15(9-16(20)21)19-17(22)13-4-6-25(23,24)7-5-13/h1-3,8,13,15H,4-7,9-11H2,(H,19,22)
• InChIKey: MOZRFHVSMVSJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• IUPAC Traditional name: N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}-1,1-dioxo-1λ^6-thiane-4-carboxamide
• Synonyms: N-[1-(3-fluorobenzyl)-5-oxopyrrolidin-3-yl]tetrahydro-2H-thiopyran-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.440613
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.39592662
• LogD (pH = 7.4): -0.3959265
• Log P: -0.39592648
• Molar Refractivity: 90.3976 cm^3
• Polarizability: 35.502483 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.84
• LOG S: -2.48
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4