(3S,4R)-4-phenyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 789824
• Molecular Formular: C15H16F3NO3
• Molecular Mass: 315.2876496
• Monoisotopic Mass: 315.10822804
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(F)(F)F)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)CCC(F)(F)F
• InChI: InChI=1S/C15H16F3NO3/c16-15(17,18)7-6-13(20)19-8-11(12(9-19)14(21)22)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,21,22)/t11-,12+/m0/s1
• InChIKey: JZULLPPHUUXWIX-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-phenyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-phenyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-phenyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4659576
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9644926
• LogD (pH = 7.4): -0.80074716
• Log P: 2.035556
• Molar Refractivity: 72.464 cm^3
• Polarizability: 27.30196 Å^3
• Polar Surface Area: 57.61 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: 2.4
• LOG S: -3.55
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5