(2S,4S)-N-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide

• ChemBase ID: 591388
• Molecular Formular: C22H27F2N3OS
• Molecular Mass: 419.5310864
• Monoisotopic Mass: 419.18428994
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@@H](C1)Sc1ccc(F)cc1)Cc1cc(F)ccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)F)Sc1ccc(cc1)F)C
• InChI: InChI=1S/C22H27F2N3OS/c1-26(2)11-10-25-22(28)21-13-20(29-19-8-6-17(23)7-9-19)15-27(21)14-16-4-3-5-18(24)12-16/h3-9,12,20-21H,10-11,13-15H2,1-2H3,(H,25,28)/t20-,21-/m0/s1
• InChIKey: CSBIKIDPRYRZDZ-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-[2-(dimethylamino)ethyl]-1-[(3-fluorophenyl)methyl]-4-[(4-fluorophenyl)sulfanyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-[2-(dimethylamino)ethyl]-1-(3-fluorobenzyl)-4-[(4-fluorophenyl)thio]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.270571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.94094527
• LogD (pH = 7.4): 2.143896
• Log P: 3.4179943
• Molar Refractivity: 115.1913 cm^3
• Polarizability: 44.22537 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.46
• LOG S: -3.47
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 7