(2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 494574
• Molecular Formular: C19H25FN2O4
• Molecular Mass: 364.4112032
• Monoisotopic Mass: 364.17983551
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)O)C(=O)NCC1CCOCC1)c1c(F)cccc1)C
• Canonical SMILES: O=C([C@H]1C[C@H](N([C@H]1c1ccccc1F)C)C(=O)O)NCC1CCOCC1
• InChI: InChI=1S/C19H25FN2O4/c1-22-16(19(24)25)10-14(17(22)13-4-2-3-5-15(13)20)18(23)21-11-12-6-8-26-9-7-12/h2-5,12,14,16-17H,6-11H2,1H3,(H,21,23)(H,24,25)/t14-,16-,17-/m0/s1
• InChIKey: BFFTWWDCVZZAKF-XIRDDKMYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S,5R)-5-(2-fluorophenyl)-1-methyl-4-[(oxan-4-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
• Synonyms: (2S*,4S*,5R*)-5-(2-fluorophenyl)-1-methyl-4-{[(tetrahydro-2H-pyran-4-ylmethyl)amino]carbonyl}pyrrolidine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.486421
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.298064
• LogD (pH = 7.4): -1.3071791
• Log P: -1.2980587
• Molar Refractivity: 93.9565 cm^3
• Polarizability: 36.4787 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.71
• LOG S: -4.53
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 5