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

• ChemBase ID: 369647
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N1(C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C)C(=O)CCCn1c(ncc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C21H28N4O2/c1-15-6-8-18(9-7-15)19-13-25(14-20(19)23-17(3)26)21(27)5-4-11-24-12-10-22-16(24)2/h6-10,12,19-20H,4-5,11,13-14H2,1-3H3,(H,23,26)/t19-,20+/m0/s1
• InChIKey: DKNJXFYUSUOYGQ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.524848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.070712775
• LogD (pH = 7.4): 0.6971301
• Log P: 0.94219697
• Molar Refractivity: 105.0176 cm^3
• Polarizability: 40.36812 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.45
• LOG S: -3.12
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6