(2S,4R)-4-(dimethylamino)-N-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

• ChemBase ID: 340540
• Molecular Formular: C16H24FN3O2
• Molecular Mass: 309.3790632
• Monoisotopic Mass: 309.18525524
• SMILES: N1(C(=O)NCCc2ccc(F)cc2)C[C@@H](C[C@H]1CO)N(C)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN1C(=O)NCCc1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C16H24FN3O2/c1-19(2)14-9-15(11-21)20(10-14)16(22)18-8-7-12-3-5-13(17)6-4-12/h3-6,14-15,21H,7-11H2,1-2H3,(H,18,22)/t14-,15+/m1/s1
• InChIKey: GSVZPYFDYZIXSN-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-(dimethylamino)-N-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: (2S,4R)-4-(dimethylamino)-N-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
• Synonyms: (2S,4R)-4-(dimethylamino)-N-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.568792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0740187
• LogD (pH = 7.4): -0.3223999
• Log P: 0.79954207
• Molar Refractivity: 83.9649 cm^3
• Polarizability: 32.186146 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.74
• LOG S: -2.94
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 5