(2S)-1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 642158
• Molecular Formular: C20H28N4O3S
• Molecular Mass: 404.52632
• Monoisotopic Mass: 404.18821178
• SMILES: c1(n(c(cn1)CN1[C@H](C(=O)N)CCC1)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCC[C@H]1C(=O)N
• InChI: InChI=1S/C20H28N4O3S/c1-2-28(26,27)20-22-14-17(15-23-12-7-11-18(23)19(21)25)24(20)13-6-10-16-8-4-3-5-9-16/h3-5,8-9,14,18H,2,6-7,10-13,15H2,1H3,(H2,21,25)/t18-/m0/s1
• InChIKey: PXMFMZGNIBRIPC-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.286496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.698014
• LogD (pH = 7.4): 1.7196203
• Log P: 1.7199029
• Molar Refractivity: 109.6339 cm^3
• Polarizability: 43.010197 Å^3
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.05
• LOG S: -2.38
• Polar Surface Area: 98.29 Å^2
• Rotatable Bonds: 8