5-[({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one

• ChemBase ID: 719118
• Molecular Formular: C22H32N4O3S
• Molecular Mass: 432.57948
• Monoisotopic Mass: 432.2195119
• SMILES: c1(n(c(cn1)CN(CC1NC(=O)CC1)C(C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(C(C)C)CC1CCC(=O)N1
• InChI: InChI=1S/C22H32N4O3S/c1-4-30(28,29)22-23-14-20(26(22)13-12-18-8-6-5-7-9-18)16-25(17(2)3)15-19-10-11-21(27)24-19/h5-9,14,17,19H,4,10-13,15-16H2,1-3H3,(H,24,27)
• InChIKey: UTWGHLJYOKAWRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(propan-2-yl)amino)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 5-[({[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(isopropyl)amino)methyl]pyrrolidin-2-one
• Synonyms: 5-{[{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(isopropyl)amino]methyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.802026
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2843832
• LogD (pH = 7.4): 2.0415702
• Log P: 2.0685556
• Molar Refractivity: 118.9663 cm^3
• Polarizability: 46.685703 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.41
• LOG S: -2.15
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 8