(2S,4S)-N-ethyl-1-(thiophen-2-ylmethyl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide

• ChemBase ID: 625370
• Molecular Formular: C17H21N3O2S2
• Molecular Mass: 363.49754
• Monoisotopic Mass: 363.10751893
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2cscc2)C1)Cc1sccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cccs1)NC(=O)c1ccsc1
• InChI: InChI=1S/C17H21N3O2S2/c1-2-18-17(22)15-8-13(19-16(21)12-5-7-23-11-12)9-20(15)10-14-4-3-6-24-14/h3-7,11,13,15H,2,8-10H2,1H3,(H,18,22)(H,19,21)/t13-,15-/m0/s1
• InChIKey: WPETZIHIFYZRIJ-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-1-(thiophen-2-ylmethyl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-1-(thiophen-2-ylmethyl)-4-(thiophene-3-amido)pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-[(3-thienylcarbonyl)amino]-1-(2-thienylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.74116
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7488035
• LogD (pH = 7.4): 1.8294964
• Log P: 1.895686
• Molar Refractivity: 96.5245 cm^3
• Polarizability: 36.854755 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.98
• LOG S: -2.69
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6