(3S,4S)-4-(propan-2-yl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 687601
• Molecular Formular: C12H18F3NO3
• Molecular Mass: 281.2714296
• Monoisotopic Mass: 281.1238781
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(F)(F)F)C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCC(F)(F)F)C
• InChI: InChI=1S/C12H18F3NO3/c1-7(2)8-5-16(6-9(8)11(18)19)10(17)3-4-12(13,14)15/h7-9H,3-6H2,1-2H3,(H,18,19)/t8-,9+/m0/s1
• InChIKey: WRLUBEKHWPLMTJ-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(propan-2-yl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-isopropyl-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-isopropyl-1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4555583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55278087
• LogD (pH = 7.4): -1.2112254
• Log P: 1.6333399
• Molar Refractivity: 61.5186 cm^3
• Polarizability: 23.362803 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: 1.88
• LOG S: -2.86
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5