1-[(2S,4S)-2-{[(dimethylsulfamoyl)amino]methyl}-4-fluoropyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one

• ChemBase ID: 325985
• Molecular Formular: C14H21FN4O3S
• Molecular Mass: 344.4049432
• Monoisotopic Mass: 344.13183977
• SMILES: S(=O)(=O)(NC[C@H]1N(C(=O)Cc2cnccc2)C[C@H](C1)F)N(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)Cc1cccnc1)CNS(=O)(=O)N(C)C
• InChI: InChI=1S/C14H21FN4O3S/c1-18(2)23(21,22)17-9-13-7-12(15)10-19(13)14(20)6-11-4-3-5-16-8-11/h3-5,8,12-13,17H,6-7,9-10H2,1-2H3/t12-,13-/m0/s1
• InChIKey: JNERVXMZWWTMFD-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S,4S)-2-{[(dimethylsulfamoyl)amino]methyl}-4-fluoropyrrolidin-1-yl]-2-(pyridin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(2S,4S)-2-{[(dimethylsulfamoyl)amino]methyl}-4-fluoropyrrolidin-1-yl]-2-(pyridin-3-yl)ethanone
• Synonyms: N'-{[(2S,4S)-4-fluoro-1-(pyridin-3-ylacetyl)pyrrolidin-2-yl]methyl}-N,N-dimethylsulfamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.878305
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3301477
• LogD (pH = 7.4): -1.2503855
• Log P: -1.2491108
• Molar Refractivity: 83.224 cm^3
• Polarizability: 33.13532 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.27
• LOG S: -0.64
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 4