(2S,4R)-N-ethyl-1-(thiophen-2-ylmethyl)-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide

• ChemBase ID: 464666
• Molecular Formular: C18H23N3O2S2
• Molecular Mass: 377.52412
• Monoisotopic Mass: 377.12316899
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)Cc1cscc1)Cc1sccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)Cc1ccsc1
• InChI: InChI=1S/C18H23N3O2S2/c1-2-19-18(23)16-9-14(10-21(16)11-15-4-3-6-25-15)20-17(22)8-13-5-7-24-12-13/h3-7,12,14,16H,2,8-11H2,1H3,(H,19,23)(H,20,22)/t14-,16+/m1/s1
• InChIKey: BXKPGNSFRSZPFJ-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-N-ethyl-1-(thiophen-2-ylmethyl)-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-N-ethyl-1-(thiophen-2-ylmethyl)-4-[2-(thiophen-3-yl)acetamido]pyrrolidine-2-carboxamide
• Synonyms: (4R)-N-ethyl-4-[(3-thienylacetyl)amino]-1-(2-thienylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993989
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.50506645
• LogD (pH = 7.4): 1.7669272
• Log P: 1.8758514
• Molar Refractivity: 100.5759 cm^3
• Polarizability: 38.884735 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.81
• LOG S: -2.64
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7