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

• ChemBase编号: 411367
• 分子式: C20H35N3O4S
• 平均质量: 413.5746
• 单一同位素质量: 413.23482762
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN1C[C@@H](O[C@@H](C1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C20H35N3O4S/c1-16-13-22(14-17(2)27-16)15-18-12-21-20(23(18)10-11-26-3)28(24,25)19-8-6-4-5-7-9-19/h12,16-17,19H,4-11,13-15H2,1-3H3/t16-,17+
• InChIKey: DFYHMKSPXPNPIB-CALCHBBNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5670586
• LogD (pH = 7.4): 2.5801308
• Log P: 2.5803
• 摩尔折射率: 110.2114 cm^3
• 极化性: 44.002155 Å^3
• 极化表面积: 73.66 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: 7
• 质子供体: 0
• Log P: 2.9
• LOG S: -1.27
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6