(3S,4R)-4-(2-methylphenyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase ID: 765673
• Molecular Formular: C19H19F3N2O2
• Molecular Mass: 364.3615696
• Monoisotopic Mass: 364.13986252
• SMILES: [C@@H]1([C@H](c2c(C)cccc2)CN(C1)Cc1cnc(C(F)(F)F)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccccc1C)Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2O2/c1-12-4-2-3-5-14(12)15-10-24(11-16(15)18(25)26)9-13-6-7-17(23-8-13)19(20,21)22/h2-8,15-16H,9-11H2,1H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: BHKBUZYNGCCMQU-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methylphenyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methylphenyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methylphenyl)-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1902986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0253272
• LogD (pH = 7.4): 1.0230037
• Log P: 1.0264189
• Molar Refractivity: 91.2802 cm^3
• Polarizability: 34.200737 Å^3
• Polar Surface Area: 53.43 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: 3.0
• LOG S: -6.49
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 5