(2S,4S)-4-(3,4-difluorobenzamido)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 723732
• Molecular Formular: C19H25F2N3O2
• Molecular Mass: 365.4175064
• Monoisotopic Mass: 365.1914835
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cc(c(cc2)F)F)C1)C/C(=C/C)/C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C/C(=C/C)/C)NC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H25F2N3O2/c1-4-12(3)10-24-11-14(9-17(24)19(26)22-5-2)23-18(25)13-6-7-15(20)16(21)8-13/h4,6-8,14,17H,5,9-11H2,1-3H3,(H,22,26)(H,23,25)/b12-4+/t14-,17-/m0/s1
• InChIKey: QAWBAIMIYCZFFK-FJACNZAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(3,4-difluorobenzamido)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(3,4-difluorobenzamido)-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-4-[(3,4-difluorobenzoyl)amino]-N-ethyl-1-[(2E)-2-methylbut-2-en-1-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.993879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8416196
• LogD (pH = 7.4): 2.034558
• Log P: 2.1245396
• Molar Refractivity: 97.4672 cm^3
• Polarizability: 36.406986 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -4.25
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6