(2R,6S)-4-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine

• ChemBase ID: 778053
• Molecular Formular: C21H31N3O3S
• Molecular Mass: 405.55414
• Monoisotopic Mass: 405.20861287
• SMILES: c1(n(c(cn1)CN1C[C@@H](O[C@@H](C1)C)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C21H31N3O3S/c1-4-28(25,26)21-22-13-20(16-23-14-17(2)27-18(3)15-23)24(21)12-8-11-19-9-6-5-7-10-19/h5-7,9-10,13,17-18H,4,8,11-12,14-16H2,1-3H3/t17-,18+
• InChIKey: ZGEKHNLZLXDSGV-HDICACEKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}-2,6-dimethylmorpholine
• Synonyms: (2R*,6S*)-4-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.793201
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0294604
• LogD (pH = 7.4): 3.045549
• Log P: 3.045758
• Molar Refractivity: 112.3529 cm^3
• Polarizability: 44.32311 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.53
• LOG S: -2.48
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 7