(2S,4R)-4-[2-(1H-imidazol-1-yl)acetamido]-N-(propan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase ID: 404488
• Molecular Formular: C18H25N5O2S
• Molecular Mass: 375.4884
• Monoisotopic Mass: 375.17289607
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC(=O)Cn1cncc1)Cc1sccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@H](CN1Cc1cccs1)NC(=O)Cn1cncc1)C
• InChI: InChI=1S/C18H25N5O2S/c1-13(2)20-18(25)16-8-14(9-23(16)10-15-4-3-7-26-15)21-17(24)11-22-6-5-19-12-22/h3-7,12-14,16H,8-11H2,1-2H3,(H,20,25)(H,21,24)/t14-,16+/m1/s1
• InChIKey: GEHRMUVUFZOURK-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[2-(1H-imidazol-1-yl)acetamido]-N-(propan-2-yl)-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[2-(imidazol-1-yl)acetamido]-N-isopropyl-1-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(1H-imidazol-1-ylacetyl)amino]-N-isopropyl-1-(2-thienylmethyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.790744
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4311908
• LogD (pH = 7.4): 0.29050598
• Log P: 0.45742553
• Molar Refractivity: 100.5174 cm^3
• Polarizability: 38.892967 Å^3
• Polar Surface Area: 79.26 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: -0.1
• LOG S: -3.16
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7