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

• ChemBase编号: 389041
• 分子式: C15H27N3O4S
• 平均质量: 345.45758
• 单一同位素质量: 345.17222736
• SMILES: c1(n(c(cn1)CN1C[C@@H](O[C@@H](C1)C)C)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C15H27N3O4S/c1-12-9-17(10-13(2)22-12)11-14-8-16-15(23(4,19)20)18(14)6-5-7-21-3/h8,12-13H,5-7,9-11H2,1-4H3/t12-,13+
• InChIKey: ARDGJYMEQJGJGN-BETUJISGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.07570821
• LogD (pH = 7.4): 0.09183262
• Log P: 0.092042126
• 摩尔折射率: 89.6276 cm^3
• 极化性: 35.55009 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: 0.61
• LOG S: -0.004
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5