(2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 426752
• Molecular Formular: C16H19FN2O4
• Molecular Mass: 322.3314632
• Monoisotopic Mass: 322.13288532
• SMILES: [C@H]1([C@@H](N([C@@H](C1)C(=O)O)C)c1c(F)cccc1)C(=O)N1CC(C1)O
• Canonical SMILES: OC1CN(C1)C(=O)[C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O
• InChI: InChI=1S/C16H19FN2O4/c1-18-13(16(22)23)6-11(15(21)19-7-9(20)8-19)14(18)10-4-2-3-5-12(10)17/h2-5,9,11,13-14,20H,6-8H2,1H3,(H,22,23)/t11-,13-,14-/m0/s1
• InChIKey: JQRRIUYNFMUSCL-UBHSHLNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-5-(2-fluorophenyl)-4-(3-hydroxyazetidine-1-carbonyl)-1-methylpyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-5-(2-fluorophenyl)-4-[(3-hydroxyazetidin-1-yl)carbonyl]-1-methylpyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.4006262
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.298755
• LogD (pH = 7.4): -2.3071706
• Log P: -2.2987423
• Molar Refractivity: 79.5532 cm^3
• Polarizability: 30.929455 Å^3
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.17
• LOG S: -4.79
• Polar Surface Area: 81.08 Å^2
• Rotatable Bonds: 3