(2S,4R)-4-amino-N-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 335724
• Molecular Formular: C13H16F3N3O2
• Molecular Mass: 303.2802496
• Monoisotopic Mass: 303.11946143
• SMILES: C(Oc1c(CNC(=O)[C@H]2NC[C@@H](C2)N)cccc1)(F)(F)F
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H16F3N3O2/c14-13(15,16)21-11-4-2-1-3-8(11)6-19-12(20)10-5-9(17)7-18-10/h1-4,9-10,18H,5-7,17H2,(H,19,20)/t9-,10+/m1/s1
• InChIKey: SFIUVOPURYUJFA-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-[2-(trifluoromethoxy)benzyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.439078
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.200613
• LogD (pH = 7.4): -1.0698812
• Log P: 1.2205974
• Molar Refractivity: 65.4415 cm^3
• Polarizability: 26.774445 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.55
• LOG S: -1.88
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4