(2S,4R)-4-[2-(1H-imidazol-1-yl)acetamido]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 513737
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: N1([C@H](C(=O)NC)C[C@H](C1)NC(=O)Cn1cncc1)C/C=C/c1ccccc1
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C/C=C/c1ccccc1)NC(=O)Cn1cncc1
• InChI: InChI=1S/C20H25N5O2/c1-21-20(27)18-12-17(23-19(26)14-24-11-9-22-15-24)13-25(18)10-5-8-16-6-3-2-4-7-16/h2-9,11,15,17-18H,10,12-14H2,1H3,(H,21,27)(H,23,26)/b8-5+/t17-,18+/m1/s1
• InChIKey: XWQODNIHAIGQFV-GNLKBHMISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-[2-(1H-imidazol-1-yl)acetamido]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-[2-(imidazol-1-yl)acetamido]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-[(1H-imidazol-1-ylacetyl)amino]-N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0588394
• LogD (pH = 7.4): 0.2837113
• Log P: 0.38107684
• Molar Refractivity: 104.7787 cm^3
• Polarizability: 40.04071 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: 0.01
• LOG S: -3.2
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7