methyl (2S,4S)-1-methyl-4-{4H-thieno[3,2-b]pyrrole-5-amido}pyrrolidine-2-carboxylate

• ChemBase ID: 856267
• Molecular Formular: C14H17N3O3S
• Molecular Mass: 307.36808
• Monoisotopic Mass: 307.09906242
• SMILES: c1([nH]c2c(c1)scc2)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C14H17N3O3S/c1-17-7-8(5-11(17)14(19)20-2)15-13(18)10-6-12-9(16-10)3-4-21-12/h3-4,6,8,11,16H,5,7H2,1-2H3,(H,15,18)/t8-,11-/m0/s1
• InChIKey: NVENBDCBZJOEQA-KWQFWETISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,4S)-1-methyl-4-{4H-thieno[3,2-b]pyrrole-5-amido}pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S,4S)-1-methyl-4-{4H-thieno[3,2-b]pyrrole-5-amido}pyrrolidine-2-carboxylate
• Synonyms: methyl (2S,4S)-1-methyl-4-[(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)amino]pyrrolidine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.846062
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29564512
• LogD (pH = 7.4): 0.74400896
• Log P: 0.75555336
• Molar Refractivity: 79.0717 cm^3
• Polarizability: 31.49724 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -3.01
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 4