(2S,4R)-N,N-diethyl-1-methyl-4-(thiophene-3-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 672690
• Molecular Formular: C15H23N3O2S
• Molecular Mass: 309.42702
• Monoisotopic Mass: 309.15109799
• SMILES: [C@@H]1(N(C[C@H](NC(=O)c2cscc2)C1)C)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C)NC(=O)c1ccsc1)CC
• InChI: InChI=1S/C15H23N3O2S/c1-4-18(5-2)15(20)13-8-12(9-17(13)3)16-14(19)11-6-7-21-10-11/h6-7,10,12-13H,4-5,8-9H2,1-3H3,(H,16,19)/t12-,13+/m1/s1
• InChIKey: WXEQNYMZIQRZPS-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N,N-diethyl-1-methyl-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N,N-diethyl-1-methyl-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• Synonyms: (4R)-N,N-diethyl-1-methyl-4-[(3-thienylcarbonyl)amino]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.053072
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5060533
• LogD (pH = 7.4): 0.73579925
• Log P: 0.8388155
• Molar Refractivity: 84.6673 cm^3
• Polarizability: 32.2733 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.56
• LOG S: -1.94
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5