(3S,4S)-4-cyclopropyl-1-{2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 413880
• Molecular Formular: C16H17F3N2O4
• Molecular Mass: 358.3123896
• Monoisotopic Mass: 358.11404169
• SMILES: c1(C(F)(F)F)cn(c(=O)cc1)CC(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C1CC1)C(=O)O)Cn1cc(ccc1=O)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O4/c17-16(18,19)10-3-4-13(22)20(5-10)8-14(23)21-6-11(9-1-2-9)12(7-21)15(24)25/h3-5,9,11-12H,1-2,6-8H2,(H,24,25)/t11-,12+/m0/s1
• InChIKey: LRCNEKNQOWJFNT-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-cyclopropyl-1-{2-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]acetyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-cyclopropyl-1-{2-[2-oxo-5-(trifluoromethyl)pyridin-1-yl]acetyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-cyclopropyl-1-{[2-oxo-5-(trifluoromethyl)-1(2H)-pyridinyl]acetyl}-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1161785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0143088
• LogD (pH = 7.4): -2.7046962
• Log P: 0.38400328
• Molar Refractivity: 81.3026 cm^3
• Polarizability: 30.032421 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.31
• LOG S: -2.93
• Polar Surface Area: 79.61 Å^2
• Rotatable Bonds: 5