2-(1,1-dioxo-1λ6-thiomorpholin-4-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide

• ChemBase ID: 538376
• Molecular Formular: C16H22FN3O3S
• Molecular Mass: 355.4275832
• Monoisotopic Mass: 355.1365908
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)NC[C@H]3NC[C@H](C3)F)cccc2)CC1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1ccccc1N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H22FN3O3S/c17-12-9-13(18-10-12)11-19-16(21)14-3-1-2-4-15(14)20-5-7-24(22,23)8-6-20/h1-4,12-13,18H,5-11H2,(H,19,21)/t12-,13-/m0/s1
• InChIKey: FASXWCPQZZSUGP-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide
• IUPAC Traditional name: 2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide
• Synonyms: 2-(1,1-dioxidothiomorpholin-4-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.292799
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3427916
• LogD (pH = 7.4): -1.8230339
• Log P: -0.3394819
• Molar Refractivity: 89.6249 cm^3
• Polarizability: 34.899513 Å^3
• Polar Surface Area: 78.51 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: -1.51
• LOG S: -1.81
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 4