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

• ChemBase编号: 778053
• 分子式: C21H31N3O3S
• 平均质量: 405.55414
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0294604
• LogD (pH = 7.4): 3.045549
• Log P: 3.045758
• 摩尔折射率: 112.3529 cm^3
• 极化性: 44.32311 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.53
• LOG S: -2.48
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7