4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase ID: 404825
• Molecular Formular: C16H20FNO3S
• Molecular Mass: 325.3983032
• Monoisotopic Mass: 325.11479273
• SMILES: S1(=O)(=O)CCC(C(=O)N2CC(c3ccc(cc3)F)CC2)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H20FNO3S/c17-15-3-1-12(2-4-15)14-5-8-18(11-14)16(19)13-6-9-22(20,21)10-7-13/h1-4,13-14H,5-11H2
• InChIKey: GYABNTUCWRKFFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC Traditional name: 4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]-1λ^6-thiane-1,1-dione
• Synonyms: 1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-3-(4-fluorophenyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.76420265
• LogD (pH = 7.4): 0.7642031
• Log P: 0.7642031
• Molar Refractivity: 82.6885 cm^3
• Polarizability: 32.38735 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.04
• LOG S: -2.46
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2