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

• ChemBase ID: 322583
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)N)C(=O)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@@H](C[C@H]1C(=O)NC(C)C)N
• InChI: InChI=1S/C15H25N5O2/c1-4-13-17-5-6-19(13)9-14(21)20-8-11(16)7-12(20)15(22)18-10(2)3/h5-6,10-12H,4,7-9,16H2,1-3H3,(H,18,22)/t11-,12+/m1/s1
• InChIKey: RPPUDRKOZITAFF-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-1-[2-(2-ethyl-1H-imidazol-1-yl)acetyl]-N-(propan-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-1-[2-(2-ethylimidazol-1-yl)acetyl]-N-isopropylpyrrolidine-2-carboxamide
• Synonyms: (4R)-4-amino-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-N-isopropyl-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.357021
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.870433
• LogD (pH = 7.4): -2.8614328
• Log P: -0.94828063
• Molar Refractivity: 82.9099 cm^3
• Polarizability: 32.402977 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: -0.72
• LOG S: -2.14
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5