N-{[(2S,4S)-4-fluoro-1-(2-methanesulfonylacetyl)pyrrolidin-2-yl]methyl}-2-methylpropanamide

• ChemBase ID: 330505
• Molecular Formular: C12H21FN2O4S
• Molecular Mass: 308.3695432
• Monoisotopic Mass: 308.12060638
• SMILES: N1(C(=O)CS(=O)(=O)C)[C@@H](C[C@@H](C1)F)CNC(=O)C(C)C
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)CS(=O)(=O)C)CNC(=O)C(C)C
• InChI: InChI=1S/C12H21FN2O4S/c1-8(2)12(17)14-5-10-4-9(13)6-15(10)11(16)7-20(3,18)19/h8-10H,4-7H2,1-3H3,(H,14,17)/t9-,10-/m0/s1
• InChIKey: CVMBYGUWDPFHER-UWVGGRQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoro-1-(2-methanesulfonylacetyl)pyrrolidin-2-yl]methyl}-2-methylpropanamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoro-1-(2-methanesulfonylacetyl)pyrrolidin-2-yl]methyl}-2-methylpropanamide
• Synonyms: N-({(2S,4S)-4-fluoro-1-[(methylsulfonyl)acetyl]pyrrolidin-2-yl}methyl)-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.526067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.252076
• LogD (pH = 7.4): -1.2829531
• Log P: -1.2516676
• Molar Refractivity: 71.4162 cm^3
• Polarizability: 28.595337 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.43
• LOG S: -2.59
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 5