(2S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid

• ChemBase ID: 540545
• Molecular Formular: C14H18ClFN2O2
• Molecular Mass: 300.7563232
• Monoisotopic Mass: 300.10408373
• SMILES: N1([C@@H](C[C@H](C1)N(C)C)C(=O)O)Cc1cc(c(cc1)F)Cl
• Canonical SMILES: OC(=O)[C@@H]1C[C@H](CN1Cc1ccc(c(c1)Cl)F)N(C)C
• InChI: InChI=1S/C14H18ClFN2O2/c1-17(2)10-6-13(14(19)20)18(8-10)7-9-3-4-12(16)11(15)5-9/h3-5,10,13H,6-8H2,1-2H3,(H,19,20)/t10-,13+/m1/s1
• InChIKey: ASXXHSNWJAOVTG-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-[(3-chloro-4-fluorophenyl)methyl]-4-(dimethylamino)pyrrolidine-2-carboxylic acid
• Synonyms: (4R)-1-(3-chloro-4-fluorobenzyl)-4-(dimethylamino)-L-proline

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2518295
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.47476214
• LogD (pH = 7.4): -0.41548476
• Log P: -0.41523895
• Molar Refractivity: 76.0375 cm^3
• Polarizability: 29.509634 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.97
• LOG S: -5.15
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4