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

• ChemBase ID: 397163
• Molecular Formular: C13H19N3O2S2
• Molecular Mass: 313.43886
• Monoisotopic Mass: 313.09186886
• SMILES: N1(C(=O)c2sc(cc2)SCC)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CCSc1ccc(s1)C(=O)N1C[C@@H](C[C@H]1C(=O)NC)N
• InChI: InChI=1S/C13H19N3O2S2/c1-3-19-11-5-4-10(20-11)13(18)16-7-8(14)6-9(16)12(17)15-2/h4-5,8-9H,3,6-7,14H2,1-2H3,(H,15,17)/t8-,9+/m1/s1
• InChIKey: GSCNCWUTZHHVPR-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.84274
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4503844
• LogD (pH = 7.4): -1.2483106
• Log P: 0.48925382
• Molar Refractivity: 81.6015 cm^3
• Polarizability: 31.67923 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.03
• LOG S: -2.77
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4