(2S,4S)-N-ethyl-4-(furan-2-amido)-1-[2-(1H-imidazol-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 754822
• Molecular Formular: C17H21N5O4
• Molecular Mass: 359.37974
• Monoisotopic Mass: 359.15935418
• SMILES: N1(C(=O)Cn2cncc2)[C@H](C(=O)NCC)C[C@H](NC(=O)c2occc2)C1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1ccnc1)NC(=O)c1ccco1
• InChI: InChI=1S/C17H21N5O4/c1-2-19-16(24)13-8-12(20-17(25)14-4-3-7-26-14)9-22(13)15(23)10-21-6-5-18-11-21/h3-7,11-13H,2,8-10H2,1H3,(H,19,24)(H,20,25)/t12-,13-/m0/s1
• InChIKey: NYHHJFYAMUKIOO-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-N-ethyl-4-(furan-2-amido)-1-[2-(1H-imidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-N-ethyl-4-(furan-2-amido)-1-[2-(imidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4S)-N-ethyl-4-(2-furoylamino)-1-(1H-imidazol-1-ylacetyl)-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.019437
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9789985
• LogD (pH = 7.4): -1.5145651
• Log P: -1.4551885
• Molar Refractivity: 91.9287 cm^3
• Polarizability: 34.833733 Å^3
• Polar Surface Area: 109.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.89
• LOG S: -2.37
• Polar Surface Area: 109.47 Å^2
• Rotatable Bonds: 6