(2S,4S,5R)-5-(2-fluorophenyl)-4-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 618748
• Molecular Formular: C21H23FN2O4
• Molecular Mass: 386.4167232
• Monoisotopic Mass: 386.16418545
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCCc1ccc(cc1)O)c1c(F)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O)NCCc1ccc(cc1)O
• InChI: InChI=1S/C21H23FN2O4/c1-24-18(21(27)28)12-16(19(24)15-4-2-3-5-17(15)22)20(26)23-11-10-13-6-8-14(25)9-7-13/h2-9,16,18-19,25H,10-12H2,1H3,(H,23,26)(H,27,28)/t16-,18-,19-/m0/s1
• InChIKey: SPUWEFQPYWFZDQ-WDSOQIARSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-5-(2-fluorophenyl)-4-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-5-(2-fluorophenyl)-4-{[2-(4-hydroxyphenyl)ethyl]carbamoyl}-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-5-(2-fluorophenyl)-4-({[2-(4-hydroxyphenyl)ethyl]amino}carbonyl)-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4394898
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.010616922
• LogD (pH = 7.4): -0.023071965
• Log P: -0.010574689
• Molar Refractivity: 102.0115 cm^3
• Polarizability: 39.310795 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.71
• LOG S: -4.97
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6