(2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 767950
• Molecular Formular: C18H24F2N2O4
• Molecular Mass: 370.3909664
• Monoisotopic Mass: 370.1704137
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCC(CO)(C)C)c1c(c(F)ccc1)F)C
• Canonical SMILES: OCC(CNC(=O)[C@H]1C[C@H](N([C@H]1c1cccc(c1F)F)C)C(=O)O)(C)C
• InChI: InChI=1S/C18H24F2N2O4/c1-18(2,9-23)8-21-16(24)11-7-13(17(25)26)22(3)15(11)10-5-4-6-12(19)14(10)20/h4-6,11,13,15,23H,7-9H2,1-3H3,(H,21,24)(H,25,26)/t11-,13-,15-/m0/s1
• InChIKey: ZMTGBVPZAJECQO-WHOFXGATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-5-(2,3-difluorophenyl)-4-[(3-hydroxy-2,2-dimethylpropyl)carbamoyl]-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-5-(2,3-difluorophenyl)-4-{[(3-hydroxy-2,2-dimethylpropyl)amino]carbonyl}-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.459046
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2266908
• LogD (pH = 7.4): -1.2676494
• Log P: -1.2263803
• Molar Refractivity: 90.7964 cm^3
• Polarizability: 35.051247 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: 0.66
• LOG S: -4.53
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 6