(3R,4R)-3-cyclobutyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide

• ChemBase ID: 430007
• Molecular Formular: C17H23FN2O2
• Molecular Mass: 306.3751232
• Monoisotopic Mass: 306.17435621
• SMILES: N1(C(=O)NCc2ccc(F)cc2)C[C@]([C@@H](C1)C)(C1CCC1)O
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)N1C[C@H]([C@](C1)(O)C1CCC1)C
• InChI: InChI=1S/C17H23FN2O2/c1-12-10-20(11-17(12,22)14-3-2-4-14)16(21)19-9-13-5-7-15(18)8-6-13/h5-8,12,14,22H,2-4,9-11H2,1H3,(H,19,21)/t12-,17+/m1/s1
• InChIKey: OUICVWNKYCCKAG-PXAZEXFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-3-cyclobutyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide
• IUPAC Traditional name: (3R,4R)-3-cyclobutyl-N-[(4-fluorophenyl)methyl]-3-hydroxy-4-methylpyrrolidine-1-carboxamide
• Synonyms: (3R*,4R*)-3-cyclobutyl-N-(4-fluorobenzyl)-3-hydroxy-4-methyl-1-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.828459
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0607073
• LogD (pH = 7.4): 2.0607073
• Log P: 2.0607076
• Molar Refractivity: 82.3696 cm^3
• Polarizability: 31.77056 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.13
• LOG S: -3.25
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3