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

• ChemBase编号: 554691
• 分子式: C18H33N3O4S
• 平均质量: 387.53732
• 单一同位素质量: 387.21917755
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN1C[C@@H](O[C@@H](C1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H33N3O4S/c1-14(2)6-9-26(22,23)18-19-10-17(21(18)7-8-24-5)13-20-11-15(3)25-16(4)12-20/h10,14-16H,6-9,11-13H2,1-5H3/t15-,16+
• InChIKey: SXWXWCBRPFXTNQ-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-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): 1.7819138
• LogD (pH = 7.4): 1.79502
• Log P: 1.7951897
• 摩尔折射率: 103.1014 cm^3
• 极化性: 41.05111 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.3
• LOG S: -1.06
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7