(2S,4S)-4-amino-1-[2,4-bis(trifluoromethyl)benzoyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase ID: 575289
• Molecular Formular: C15H15F6N3O2
• Molecular Mass: 383.2889192
• Monoisotopic Mass: 383.10684606
• SMILES: N1(C(=O)c2c(C(F)(F)F)cc(C(F)(F)F)cc2)[C@H](C(=O)NC)C[C@@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@@H](CN1C(=O)c1ccc(cc1C(F)(F)F)C(F)(F)F)N
• InChI: InChI=1S/C15H15F6N3O2/c1-23-12(25)11-5-8(22)6-24(11)13(26)9-3-2-7(14(16,17)18)4-10(9)15(19,20)21/h2-4,8,11H,5-6,22H2,1H3,(H,23,25)/t8-,11-/m0/s1
• InChIKey: ZFTSLAJTQODYRM-KWQFWETISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2,4-bis(trifluoromethyl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-1-[2,4-bis(trifluoromethyl)benzoyl]-N-methylpyrrolidine-2-carboxamide
• Synonyms: (4S)-4-amino-1-[2,4-bis(trifluoromethyl)benzoyl]-N-methyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.314835
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6548033
• LogD (pH = 7.4): -0.4527027
• Log P: 1.2848263
• Molar Refractivity: 79.9424 cm^3
• Polarizability: 28.946842 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.48
• LOG S: -2.4
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2