(2S,4R)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide

• ChemBase ID: 650337
• Molecular Formular: C23H30FN3O
• Molecular Mass: 383.5022032
• Monoisotopic Mass: 383.23729082
• SMILES: N1([C@H](C(=O)NCCc2c(F)cccc2)C[C@H](C1)NC(C)C)Cc1ccccc1
• Canonical SMILES: CC(N[C@H]1CN([C@@H](C1)C(=O)NCCc1ccccc1F)Cc1ccccc1)C
• InChI: InChI=1S/C23H30FN3O/c1-17(2)26-20-14-22(27(16-20)15-18-8-4-3-5-9-18)23(28)25-13-12-19-10-6-7-11-21(19)24/h3-11,17,20,22,26H,12-16H2,1-2H3,(H,25,28)/t20-,22+/m1/s1
• InChIKey: UFSYQLYWJVWGLZ-IRLDBZIGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-[(propan-2-yl)amino]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-(isopropylamino)pyrrolidine-2-carboxamide
• Synonyms: (4R)-1-benzyl-N-[2-(2-fluorophenyl)ethyl]-4-(isopropylamino)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1213255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.19177406
• LogD (pH = 7.4): 1.0202527
• Log P: 3.5343332
• Molar Refractivity: 111.1919 cm^3
• Polarizability: 43.36138 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.89
• LOG S: -3.27
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 7