(3R)-N-(5-acetamido-2-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide

• ChemBase ID: 469684
• Molecular Formular: C13H16FN3O3
• Molecular Mass: 281.2828432
• Monoisotopic Mass: 281.11756961
• SMILES: C(=O)(N1C[C@@H](CC1)O)Nc1cc(NC(=O)C)ccc1F
• Canonical SMILES: O[C@@H]1CCN(C1)C(=O)Nc1cc(ccc1F)NC(=O)C
• InChI: InChI=1S/C13H16FN3O3/c1-8(18)15-9-2-3-11(14)12(6-9)16-13(20)17-5-4-10(19)7-17/h2-3,6,10,19H,4-5,7H2,1H3,(H,15,18)(H,16,20)/t10-/m1/s1
• InChIKey: AKEJSIVTSQRIII-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-(5-acetamido-2-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
• IUPAC Traditional name: (3R)-N-(5-acetamido-2-fluorophenyl)-3-hydroxypyrrolidine-1-carboxamide
• Synonyms: (3R)-N-[5-(acetylamino)-2-fluorophenyl]-3-hydroxypyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3008995
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.036725715
• LogD (pH = 7.4): -0.0367769
• Log P: -0.036725063
• Molar Refractivity: 73.3294 cm^3
• Polarizability: 26.436268 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.51
• LOG S: -2.13
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 2