N-[(3S,4R)-4-(propan-2-yl)-1-{2-[4-(trifluoromethyl)phenyl]acetyl}pyrrolidin-3-yl]acetamide

• ChemBase ID: 313921
• Molecular Formular: C18H23F3N2O2
• Molecular Mass: 356.3826296
• Monoisotopic Mass: 356.17116265
• SMILES: N1(C(=O)Cc2ccc(C(F)(F)F)cc2)C[C@H]([C@@H](C1)NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1C(C)C)C(=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H23F3N2O2/c1-11(2)15-9-23(10-16(15)22-12(3)24)17(25)8-13-4-6-14(7-5-13)18(19,20)21/h4-7,11,15-16H,8-10H2,1-3H3,(H,22,24)/t15-,16+/m0/s1
• InChIKey: PMBSPPKOYKSKAB-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-4-(propan-2-yl)-1-{2-[4-(trifluoromethyl)phenyl]acetyl}pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-4-isopropyl-1-{2-[4-(trifluoromethyl)phenyl]acetyl}pyrrolidin-3-yl]acetamide
• Synonyms: N-((3S*,4R*)-4-isopropyl-1-{[4-(trifluoromethyl)phenyl]acetyl}-3-pyrrolidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.600074
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3102279
• LogD (pH = 7.4): 2.310228
• Log P: 2.310228
• Molar Refractivity: 88.4811 cm^3
• Polarizability: 33.36078 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.22
• LOG S: -3.69
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5