(2S,4R)-4-acetamido-N,N-diethyl-1-[2-(2-methyl-1H-imidazol-1-yl)acetyl]pyrrolidine-2-carboxamide

• ChemBase ID: 745324
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@H](C1)NC(=O)C)C(=O)Cn1c(ncc1)C
• Canonical SMILES: CCN(C(=O)[C@@H]1C[C@H](CN1C(=O)Cn1ccnc1C)NC(=O)C)CC
• InChI: InChI=1S/C17H27N5O3/c1-5-20(6-2)17(25)15-9-14(19-13(4)23)10-22(15)16(24)11-21-8-7-18-12(21)3/h7-8,14-15H,5-6,9-11H2,1-4H3,(H,19,23)/t14-,15+/m1/s1
• InChIKey: XALKKMTWLYZWPP-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-acetamido-N,N-diethyl-1-[2-(2-methyl-1H-imidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-acetamido-N,N-diethyl-1-[2-(2-methylimidazol-1-yl)acetyl]pyrrolidine-2-carboxamide
• Synonyms: (4R)-4-(acetylamino)-N,N-diethyl-1-[(2-methyl-1H-imidazol-1-yl)acetyl]-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.564543
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.6693916
• LogD (pH = 7.4): -1.884451
• Log P: -1.6660609
• Molar Refractivity: 92.9533 cm^3
• Polarizability: 35.80385 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.51
• LOG S: -1.77
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 6