(2S,4S,5R)-4-[ethyl(pyridin-4-ylmethyl)carbamoyl]-5-(2-fluorophenyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 761379
• Molecular Formular: C21H24FN3O3
• Molecular Mass: 385.4319632
• Monoisotopic Mass: 385.18016986
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(F)cccc1)C(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)[C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C21H24FN3O3/c1-3-25(13-14-8-10-23-11-9-14)20(26)16-12-18(21(27)28)24(2)19(16)15-6-4-5-7-17(15)22/h4-11,16,18-19H,3,12-13H2,1-2H3,(H,27,28)/t16-,18-,19-/m0/s1
• InChIKey: KCACRDCNRWPAEN-WDSOQIARSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4127042
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7411393
• LogD (pH = 7.4): -0.64240736
• Log P: -0.63918805
• Molar Refractivity: 102.764 cm^3
• Polarizability: 39.63625 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -3.97
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 6