(3S,4R)-1-(1,1-dioxo-1λ6-thiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 627453
• Molecular Formular: C17H20FNO5S
• Molecular Mass: 369.4078032
• Monoisotopic Mass: 369.10462197
• SMILES: N1(C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)C(=O)C1CCS(=O)(=O)CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C17H20FNO5S/c18-13-3-1-11(2-4-13)14-9-19(10-15(14)17(21)22)16(20)12-5-7-25(23,24)8-6-12/h1-4,12,14-15H,5-10H2,(H,21,22)/t14-,15+/m0/s1
• InChIKey: YXDOHJURXHKCOG-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-(1,1-dioxo-1λ^6-thiane-4-carbonyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9666276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3987045
• LogD (pH = 7.4): -3.0350494
• Log P: 0.14285503
• Molar Refractivity: 88.7744 cm^3
• Polarizability: 34.849827 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.32
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 3