(2S,4S)-4-amino-1-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 479090
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@@H](C1)N)C(=O)Cn1c(ncc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)[C@@H]1C[C@@H](CN1C(=O)Cn1ccnc1c1ccccc1)N)C
• InChI: InChI=1S/C19H25N5O2/c1-13(2)22-19(26)16-10-15(20)11-24(16)17(25)12-23-9-8-21-18(23)14-6-4-3-5-7-14/h3-9,13,15-16H,10-12,20H2,1-2H3,(H,22,26)/t15-,16-/m0/s1
• InChIKey: NJPMIDDAQDRQTO-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-1-[2-(2-phenyl-1H-imidazol-1-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-isopropyl-1-[2-(2-phenylimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-isopropyl-1-[(2-phenyl-1H-imidazol-1-yl)acetyl]pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.315998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2491734
• LogD (pH = 7.4): -1.5036888
• Log P: 0.252889
• Molar Refractivity: 108.9439 cm^3
• Polarizability: 39.035336 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -2.12
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5