(2S,4R)-4-amino-N,N-diethyl-1-(2-methanesulfonylacetyl)pyrrolidine-2-carboxamide

• ChemBase ID: 547868
• Molecular Formular: C12H23N3O4S
• Molecular Mass: 305.39372
• Monoisotopic Mass: 305.14092723
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)N)C(=O)CS(=O)(=O)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)CS(=O)(=O)C)N)CC
• InChI: InChI=1S/C12H23N3O4S/c1-4-14(5-2)12(17)10-6-9(13)7-15(10)11(16)8-20(3,18)19/h9-10H,4-8,13H2,1-3H3/t9-,10+/m1/s1
• InChIKey: WAMYXCDJZLTCGG-ZJUUUORDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N,N-diethyl-1-(2-methanesulfonylacetyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N,N-diethyl-1-(2-methanesulfonylacetyl)pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N,N-diethyl-1-[(methylsulfonyl)acetyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.308336
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -5.358098
• LogD (pH = 7.4): -3.9224052
• Log P: -3.3361943
• Molar Refractivity: 75.4433 cm^3
• Polarizability: 30.31844 Å^3
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.81
• LOG S: -2.24
• Polar Surface Area: 100.78 Å^2
• Rotatable Bonds: 5