3-(3,4-difluorophenyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ6-thiolan-3-yl]propanamide

• ChemBase ID: 508937
• Molecular Formular: C13H15F2NO4S
• Molecular Mass: 319.3243064
• Monoisotopic Mass: 319.06898541
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)NC(=O)CCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C13H15F2NO4S/c14-9-3-1-8(5-10(9)15)2-4-13(18)16-11-6-21(19,20)7-12(11)17/h1,3,5,11-12,17H,2,4,6-7H2,(H,16,18)/t11-,12-/m1/s1
• InChIKey: CBXZATAENHBBDW-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-difluorophenyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]propanamide
• IUPAC Traditional name: 3-(3,4-difluorophenyl)-N-[(3S,4S)-4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl]propanamide
• Synonyms: 3-(3,4-difluorophenyl)-N-[(3S*,4S*)-4-hydroxy-1,1-dioxidotetrahydro-3-thienyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.878414
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1525112
• LogD (pH = 7.4): -0.15252379
• Log P: -0.15251097
• Molar Refractivity: 70.3528 cm^3
• Polarizability: 28.094252 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.61
• LOG S: -1.01
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4