(2S,4S)-N-ethyl-1-(prop-2-en-1-yl)-4-[2-(3,4,5-trifluorophenyl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 393768
• Molecular Formular: C18H22F3N3O2
• Molecular Mass: 369.3813896
• Monoisotopic Mass: 369.16641162
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1cc(c(c(c1)F)F)F)CC=C
• Canonical SMILES: C=CCN1C[C@H](C[C@H]1C(=O)NCC)NC(=O)Cc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C18H22F3N3O2/c1-3-5-24-10-12(9-15(24)18(26)22-4-2)23-16(25)8-11-6-13(19)17(21)14(20)7-11/h3,6-7,12,15H,1,4-5,8-10H2,2H3,(H,22,26)(H,23,25)/t12-,15-/m0/s1
• InChIKey: KPLYVIWCDWZRBE-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(prop-2-en-1-yl)-4-[2-(3,4,5-trifluorophenyl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(prop-2-en-1-yl)-4-[2-(3,4,5-trifluorophenyl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4S)-1-allyl-N-ethyl-4-{[(3,4,5-trifluorophenyl)acetyl]amino}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555501
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.57851565
• LogD (pH = 7.4): 1.566061
• Log P: 1.6174105
• Molar Refractivity: 91.7795 cm^3
• Polarizability: 34.54564 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.71
• LOG S: -2.5
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7