N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[N-(3-methylphenyl)methanesulfonamido]acetamide

• ChemBase ID: 754887
• Molecular Formular: C15H22FN3O3S
• Molecular Mass: 343.4168832
• Monoisotopic Mass: 343.1365908
• SMILES: S(=O)(=O)(N(CC(=O)NC[C@H]1NC[C@H](C1)F)c1cc(ccc1)C)C
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)CN(S(=O)(=O)C)c1cccc(c1)C
• InChI: InChI=1S/C15H22FN3O3S/c1-11-4-3-5-14(6-11)19(23(2,21)22)10-15(20)18-9-13-7-12(16)8-17-13/h3-6,12-13,17H,7-10H2,1-2H3,(H,18,20)/t12-,13-/m0/s1
• InChIKey: VDGHJWWAPONTOT-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-[N-(3-methylphenyl)methanesulfonamido]acetamide
• Synonyms: N~1~-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-N~2~-(3-methylphenyl)-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.558788
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.180746
• LogD (pH = 7.4): -1.6612316
• Log P: -0.1772455
• Molar Refractivity: 85.044 cm^3
• Polarizability: 33.906586 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.24
• LOG S: -3.22
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 5