(3R)-N-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carboxamide

• ChemBase ID: 839147
• Molecular Formular: C15H21FN2O2
• Molecular Mass: 280.3378432
• Monoisotopic Mass: 280.15870614
• SMILES: N1(C(=O)NCc2c(F)cccc2)CC([C@](C1)(O)C)(C)C
• Canonical SMILES: O=C(N1C[C@](C(C1)(C)C)(C)O)NCc1ccccc1F
• InChI: InChI=1S/C15H21FN2O2/c1-14(2)9-18(10-15(14,3)20)13(19)17-8-11-6-4-5-7-12(11)16/h4-7,20H,8-10H2,1-3H3,(H,17,19)/t15-/m0/s1
• InChIKey: OGGPLWJFRRLGPU-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carboxamide
• IUPAC Traditional name: (3R)-N-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carboxamide
• Synonyms: (3R)-N-(2-fluorobenzyl)-3-hydroxy-3,4,4-trimethyl-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.983629
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6847209
• LogD (pH = 7.4): 1.684721
• Log P: 1.6847211
• Molar Refractivity: 74.9181 cm^3
• Polarizability: 28.821066 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.74
• LOG S: -2.73
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2