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

• ChemBase ID: 739326
• Molecular Formular: C15H19FN2O3
• Molecular Mass: 294.3213632
• Monoisotopic Mass: 294.1379707
• SMILES: N1(C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)C(=O)CN(C)C
• Canonical SMILES: CN(CC(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)C
• InChI: InChI=1S/C15H19FN2O3/c1-17(2)9-14(19)18-7-12(13(8-18)15(20)21)10-3-5-11(16)6-4-10/h3-6,12-13H,7-9H2,1-2H3,(H,20,21)/t12-,13+/m0/s1
• InChIKey: YADVVGQEKXDVJM-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(dimethylamino)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC Traditional name: (3S,4R)-1-[2-(dimethylamino)acetyl]-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
• Synonyms: (3S*,4R*)-1-(N,N-dimethylglycyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0232034
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9404935
• LogD (pH = 7.4): -2.1346343
• Log P: -1.940163
• Molar Refractivity: 76.0982 cm^3
• Polarizability: 29.143148 Å^3
• Polar Surface Area: 60.85 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: 1.26
• LOG S: -2.42
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4