(2S,4R)-4-amino-N-ethyl-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 754439
• Molecular Formular: C14H21N3O2S2
• Molecular Mass: 327.46544
• Monoisotopic Mass: 327.10751893
• SMILES: N1(C(=O)c2sc(cc2)SCC)[C@H](C(=O)NCC)C[C@H](C1)N
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1ccc(s1)SCC)N
• InChI: InChI=1S/C14H21N3O2S2/c1-3-16-13(18)10-7-9(15)8-17(10)14(19)11-5-6-12(21-11)20-4-2/h5-6,9-10H,3-4,7-8,15H2,1-2H3,(H,16,18)/t9-,10+/m1/s1
• InChIKey: PKHAZRCCSVLGTQ-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-ethyl-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-ethyl-1-[5-(ethylsulfanyl)thiophene-2-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-N-ethyl-1-{[5-(ethylthio)-2-thienyl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.811927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0935762
• LogD (pH = 7.4): -0.8915026
• Log P: 0.84606177
• Molar Refractivity: 86.3501 cm^3
• Polarizability: 33.51173 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.5
• LOG S: -2.02
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 5