(2S)-1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}pyrrolidine-2-carboxamide

• ChemBase ID: 528203
• Molecular Formular: C20H21FN2O2
• Molecular Mass: 340.3913432
• Monoisotopic Mass: 340.15870614
• SMILES: N1(C(=O)c2c(Cc3cc(c(cc3)C)F)cccc2)[C@H](C(=O)N)CCC1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1ccccc1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C20H21FN2O2/c1-13-8-9-14(12-17(13)21)11-15-5-2-3-6-16(15)20(25)23-10-4-7-18(23)19(22)24/h2-3,5-6,8-9,12,18H,4,7,10-11H2,1H3,(H2,22,24)/t18-/m0/s1
• InChIKey: UHFLFWOGXJEHRZ-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{2-[(3-fluoro-4-methylphenyl)methyl]benzoyl}pyrrolidine-2-carboxamide
• Synonyms: 1-[2-(3-fluoro-4-methylbenzyl)benzoyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.411629
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.30795
• LogD (pH = 7.4): 3.30795
• Log P: 3.30795
• Molar Refractivity: 95.1177 cm^3
• Polarizability: 35.635082 Å^3
• Polar Surface Area: 63.4 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: 3.05
• LOG S: -3.27
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4