(2S,4R)-N-cyclopropyl-1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase ID: 366173
• Molecular Formular: C23H27FN2OS
• Molecular Mass: 398.5366832
• Monoisotopic Mass: 398.18281271
• SMILES: N1([C@H](C(=O)NC2CC2)C[C@H](C1)Sc1ccc(F)cc1)Cc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)CN1C[C@@H](C[C@H]1C(=O)NC1CC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN2OS/c1-2-16-3-5-17(6-4-16)14-26-15-21(28-20-11-7-18(24)8-12-20)13-22(26)23(27)25-19-9-10-19/h3-8,11-12,19,21-22H,2,9-10,13-15H2,1H3,(H,25,27)/t21-,22+/m1/s1
• InChIKey: KCNZKRGUSMBVIR-YADHBBJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-cyclopropyl-1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-cyclopropyl-1-[(4-ethylphenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-cyclopropyl-1-(4-ethylbenzyl)-4-[(4-fluorophenyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5060253
• LogD (pH = 7.4): 4.209215
• Log P: 4.6802025
• Molar Refractivity: 113.8092 cm^3
• Polarizability: 44.06925 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.06
• LOG S: -5.36
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6