(3S,4R)-4-(2-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 574240
• Molecular Formular: C16H18F3NO4
• Molecular Mass: 345.3136296
• Monoisotopic Mass: 345.11879272
• SMILES: [C@@H]1([C@@H](CN(C1)C(=O)CCC(F)(F)F)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C16H18F3NO4/c1-24-13-5-3-2-4-10(13)11-8-20(9-12(11)15(22)23)14(21)6-7-16(17,18)19/h2-5,11-12H,6-9H2,1H3,(H,22,23)/t11-,12+/m0/s1
• InChIKey: KJLSNPMVMJOABZ-NWDGAFQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-(2-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-4-(2-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-4-(2-methoxyphenyl)-1-(4,4,4-trifluorobutanoyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3655186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71439856
• LogD (pH = 7.4): -1.0364573
• Log P: 1.8778849
• Molar Refractivity: 78.9272 cm^3
• Polarizability: 29.865469 Å^3
• Polar Surface Area: 66.84 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: 2.32
• LOG S: -3.7
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6