(2S,4S)-4-amino-1-[4-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 478688
• Molecular Formular: C13H14F2N2O4
• Molecular Mass: 300.2580664
• Monoisotopic Mass: 300.09216338
• SMILES: N1(C(=O)c2ccc(OC(F)F)cc2)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: FC(Oc1ccc(cc1)C(=O)N1C[C@H](C[C@H]1C(=O)O)N)F
• InChI: InChI=1S/C13H14F2N2O4/c14-13(15)21-9-3-1-7(2-4-9)11(18)17-6-8(16)5-10(17)12(19)20/h1-4,8,10,13H,5-6,16H2,(H,19,20)/t8-,10-/m0/s1
• InChIKey: PKHLTSMJYRXBFI-WPRPVWTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[4-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-4-amino-1-[4-(difluoromethoxy)benzoyl]pyrrolidine-2-carboxylic acid
• Synonyms: (4S)-4-amino-1-[4-(difluoromethoxy)benzoyl]-L-proline

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.9683537
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3821818
• LogD (pH = 7.4): -1.3853762
• Log P: -1.381576
• Molar Refractivity: 67.7482 cm^3
• Polarizability: 25.90347 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 2
• Log P: -0.27
• LOG S: -2.47