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

• ChemBase ID: 722665
• Molecular Formular: C22H27ClFN3OS
• Molecular Mass: 435.9856832
• Monoisotopic Mass: 435.1547394
• SMILES: N1([C@H](C(=O)NCCN(C)C)C[C@@H](C1)Sc1ccc(F)cc1)Cc1cc(Cl)ccc1
• Canonical SMILES: CN(CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccc(c1)Cl)Sc1ccc(cc1)F)C
• InChI: InChI=1S/C22H27ClFN3OS/c1-26(2)11-10-25-22(28)21-13-20(29-19-8-6-18(24)7-9-19)15-27(21)14-16-4-3-5-17(23)12-16/h3-9,12,20-21H,10-11,13-15H2,1-2H3,(H,25,28)/t20-,21-/m0/s1
• InChIKey: APHMTVDLDDPSGS-SFTDATJTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 1
• Log P: 5.03
• LOG S: -3.85
• Polar Surface Area: 35.58 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.266684
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3722004
• LogD (pH = 7.4): 2.6324832
• Log P: 3.879337
• Molar Refractivity: 119.7797 cm^3
• Polarizability: 46.42877 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 8