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

• ChemBase ID: 767500
• Molecular Formular: C17H22N4O2S2
• Molecular Mass: 378.51218
• Monoisotopic Mass: 378.11841796
• SMILES: N1([C@H](C(=O)NCC)C[C@@H](C1)NC(=O)Cc1sccc1)Cc1nccs1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1nccs1)NC(=O)Cc1cccs1
• InChI: InChI=1S/C17H22N4O2S2/c1-2-18-17(23)14-8-12(10-21(14)11-16-19-5-7-25-16)20-15(22)9-13-4-3-6-24-13/h3-7,12,14H,2,8-11H2,1H3,(H,18,23)(H,20,22)/t12-,14-/m0/s1
• InChIKey: GGADCCAAQFTEJI-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.589075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6452038
• LogD (pH = 7.4): 0.82452816
• Log P: 0.8273687
• Molar Refractivity: 98.0055 cm^3
• Polarizability: 38.04258 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.05
• LOG S: -2.86
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7