2-fluoro-N-{[(2S,4S)-4-fluoro-1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]methyl}benzamide

• ChemBase ID: 641791
• Molecular Formular: C16H21F2N3O2
• Molecular Mass: 325.3536464
• Monoisotopic Mass: 325.16018337
• SMILES: N1(C(=O)[C@@H](NC)C)[C@@H](C[C@@H](C1)F)CNC(=O)c1c(F)cccc1
• Canonical SMILES: CN[C@H](C(=O)N1C[C@H](C[C@H]1CNC(=O)c1ccccc1F)F)C
• InChI: InChI=1S/C16H21F2N3O2/c1-10(19-2)16(23)21-9-11(17)7-12(21)8-20-15(22)13-5-3-4-6-14(13)18/h3-6,10-12,19H,7-9H2,1-2H3,(H,20,22)/t10-,11-,12-/m0/s1
• InChIKey: LGSSFBCYAGGCQH-SRVKXCTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-N-{[(2S,4S)-4-fluoro-1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]methyl}benzamide
• IUPAC Traditional name: 2-fluoro-N-{[(2S,4S)-4-fluoro-1-[(2S)-2-(methylamino)propanoyl]pyrrolidin-2-yl]methyl}benzamide
• Synonyms: 2-fluoro-N-{[(2S,4S)-4-fluoro-1-(N-methyl-L-alanyl)pyrrolidin-2-yl]methyl}benzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.01
• LOG S: -2.89
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 82.005 cm^3
• Polarizability: 31.209394 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.244859
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2962472
• LogD (pH = 7.4): -0.79596925
• Log P: 0.72197646