(3S,4R)-3-(dimethylamino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-propylpyrrolidine-1-carboxamide

• ChemBase ID: 823718
• Molecular Formular: C17H23F4N3O
• Molecular Mass: 361.3776328
• Monoisotopic Mass: 361.17772525
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)c(cc2)F)C[C@H]([C@@H](C1)CCC)N(C)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1N(C)C)C(=O)Nc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C17H23F4N3O/c1-4-5-11-9-24(10-15(11)23(2)3)16(25)22-12-6-7-14(18)13(8-12)17(19,20)21/h6-8,11,15H,4-5,9-10H2,1-3H3,(H,22,25)/t11-,15-/m1/s1
• InChIKey: HGGNGFWQUPWCGA-IAQYHMDHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-(dimethylamino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-propylpyrrolidine-1-carboxamide
• IUPAC Traditional name: (3S,4R)-3-(dimethylamino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-propylpyrrolidine-1-carboxamide
• Synonyms: (3S*,4R*)-3-(dimethylamino)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-propyl-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4482
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.45494607
• LogD (pH = 7.4): 2.023872
• Log P: 3.6806204
• Molar Refractivity: 89.7853 cm^3
• Polarizability: 32.702057 Å^3
• Polar Surface Area: 35.58 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: 3.67
• LOG S: -4.97
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5