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

• ChemBase编号: 774415
• 分子式: C20H35N3O3S
• 平均质量: 397.5752
• 单一同位素质量: 397.239913
• SMILES: c1(S(=O)(=O)C2CCCCC2)n(c(cn1)CN1C[C@@H](O[C@@H](C1)C)C)CCCC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)C1CCCCC1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H35N3O3S/c1-4-5-11-23-18(15-22-13-16(2)26-17(3)14-22)12-21-20(23)27(24,25)19-9-7-6-8-10-19/h12,16-17,19H,4-11,13-15H2,1-3H3/t16-,17+
• InChIKey: WAMGKGGBEGVRIB-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.490354
• LogD (pH = 7.4): 3.5063975
• Log P: 3.5066059
• 摩尔折射率: 108.4405 cm^3
• 极化性: 43.291157 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.14
• LOG S: -2.37
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5