(2S,4S)-4-(3-chlorobenzamido)-1-methyl-N-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide

• ChemBase ID: 620181
• Molecular Formular: C17H24ClN3O2S
• Molecular Mass: 369.90936
• Monoisotopic Mass: 369.1277757
• SMILES: N1([C@H](C(=O)NCCCSC)C[C@H](NC(=O)c2cc(Cl)ccc2)C1)C
• Canonical SMILES: CSCCCNC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C17H24ClN3O2S/c1-21-11-14(10-15(21)17(23)19-7-4-8-24-2)20-16(22)12-5-3-6-13(18)9-12/h3,5-6,9,14-15H,4,7-8,10-11H2,1-2H3,(H,19,23)(H,20,22)/t14-,15-/m0/s1
• InChIKey: FSJFXDHAUGRZRB-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-(3-chlorobenzamido)-1-methyl-N-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-(3-chlorobenzamido)-1-methyl-N-[3-(methylsulfanyl)propyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-[(3-chlorobenzoyl)amino]-1-methyl-N-[3-(methylthio)propyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.354044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60651225
• LogD (pH = 7.4): 1.6701748
• Log P: 1.7333627
• Molar Refractivity: 99.8097 cm^3
• Polarizability: 38.52963 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.22
• LOG S: -2.94
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7