(3S,4R)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase ID: 827690
• Molecular Formular: C19H25FN2O4
• Molecular Mass: 364.4112032
• Monoisotopic Mass: 364.17983551
• SMILES: [C@@H]1([C@@H](CN(C1)CC(=O)N1C[C@@H](O[C@@H](C1)C)C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H25FN2O4/c1-12-7-22(8-13(2)26-12)18(23)11-21-9-16(17(10-21)19(24)25)14-3-5-15(20)6-4-14/h3-6,12-13,16-17H,7-11H2,1-2H3,(H,24,25)/t12-,13+,16-,17+/m0/s1
• InChIKey: VNAQDGLURTZKSH-UWWPHRKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-{2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.2305443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3671783
• LogD (pH = 7.4): -1.4530073
• Log P: -1.3686289
• Molar Refractivity: 94.0103 cm^3
• Polarizability: 36.480755 Å^3
• Polar Surface Area: 70.08 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 2.42
• LOG S: -3.92
• Polar Surface Area: 70.08 Å^2