N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase ID: 629488
• Molecular Formular: C13H19FN2OS
• Molecular Mass: 270.3661632
• Monoisotopic Mass: 270.12021246
• SMILES: N1[C@@H](C[C@@H](C1)F)CNC(=O)CCCc1sccc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)CCCc1cccs1
• InChI: InChI=1S/C13H19FN2OS/c14-10-7-11(15-8-10)9-16-13(17)5-1-3-12-4-2-6-18-12/h2,4,6,10-11,15H,1,3,5,7-9H2,(H,16,17)/t10-,11-/m0/s1
• InChIKey: PEXHQXABOKOROW-QWRGUYRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• IUPAC Traditional name: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-4-(2-thienyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.303305
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3292162
• LogD (pH = 7.4): 0.19027902
• Log P: 1.6743015
• Molar Refractivity: 69.8918 cm^3
• Polarizability: 27.28751 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.13
• LOG S: -2.14
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6