N-[(3S,4R)-1-(4-methyl-1H-imidazole-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 359190
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: N1(C(=O)c2nc(c[nH]2)C)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1[nH]cc(n1)C
• InChI: InChI=1S/C18H22N4O2/c1-11-4-6-14(7-5-11)15-9-22(10-16(15)21-13(3)23)18(24)17-19-8-12(2)20-17/h4-8,15-16H,9-10H2,1-3H3,(H,19,20)(H,21,23)/t15-,16+/m0/s1
• InChIKey: WEDCGAOMGFNFQZ-JKSUJKDBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(4-methyl-1H-imidazole-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(4-methyl-1H-imidazole-2-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-[(4-methyl-1H-imidazol-2-yl)carbonyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.240007
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.75649536
• LogD (pH = 7.4): 0.7582137
• Log P: 0.75829685
• Molar Refractivity: 91.4661 cm^3
• Polarizability: 34.648964 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.09
• LOG S: -2.51
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3