(3S,4S)-4-propyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 440790
• Molecular Formular: C15H19F3N2O2
• Molecular Mass: 316.3187696
• Monoisotopic Mass: 316.13986252
• SMILES: [C@H]1(C(=O)O)[C@@H](CN(C1)Cc1cnc(C(F)(F)F)cc1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N2O2/c1-2-3-11-8-20(9-12(11)14(21)22)7-10-4-5-13(19-6-10)15(16,17)18/h4-6,11-12H,2-3,7-9H2,1H3,(H,21,22)/t11-,12-/m1/s1
• InChIKey: IDHKBNFCYTWOGD-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-propyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4S)-4-propyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4S*)-4-propyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1434796
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2675859
• LogD (pH = 7.4): 0.26353997
• Log P: 0.26851183
• Molar Refractivity: 75.346 cm^3
• Polarizability: 28.464886 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.44
• LOG S: -5.66
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 6