(2S,4S)-4-amino-N,N-diethyl-1-[2-(2,3,6-trifluorophenyl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 655191
• Molecular Formular: C17H22F3N3O2
• Molecular Mass: 357.3706896
• Monoisotopic Mass: 357.16641162
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)N)C(=O)Cc1c(c(ccc1F)F)F
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@@H](CN1C(=O)Cc1c(F)ccc(c1F)F)N)CC
• InChI: InChI=1S/C17H22F3N3O2/c1-3-22(4-2)17(25)14-7-10(21)9-23(14)15(24)8-11-12(18)5-6-13(19)16(11)20/h5-6,10,14H,3-4,7-9,21H2,1-2H3/t10-,14-/m0/s1
• InChIKey: BSVHRPZYQJDABA-HZMBPMFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N,N-diethyl-1-[2-(2,3,6-trifluorophenyl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N,N-diethyl-1-[2-(2,3,6-trifluorophenyl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N,N-diethyl-1-[(2,3,6-trifluorophenyl)acetyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.406725
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.065018
• LogD (pH = 7.4): -0.8632209
• Log P: 0.8746925
• Molar Refractivity: 87.0895 cm^3
• Polarizability: 32.981564 Å^3
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.85
• LOG S: -2.53
• Polar Surface Area: 66.64 Å^2
• Rotatable Bonds: 5