1-cyclopropanecarbonyl-N-[3-(4-fluorophenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 433814
• Molecular Formular: C21H21FN2O2
• Molecular Mass: 352.4020432
• Monoisotopic Mass: 352.15870614
• SMILES: N1(C(=O)C2CC2)C(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)C1CC1)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H21FN2O2/c22-17-10-8-14(9-11-17)16-3-1-4-18(13-16)23-20(25)19-5-2-12-24(19)21(26)15-6-7-15/h1,3-4,8-11,13,15,19H,2,5-7,12H2,(H,23,25)
• InChIKey: CGCCYUJEFKBBHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-N-[3-(4-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-cyclopropanecarbonyl-N-[3-(4-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(cyclopropylcarbonyl)-N-(4'-fluoro-3-biphenylyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.218157
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5168262
• LogD (pH = 7.4): 3.5168257
• Log P: 3.5168264
• Molar Refractivity: 98.6593 cm^3
• Polarizability: 38.438084 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.33
• LOG S: -5.26
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4