2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 732391
• 分子式: C18H27N3O4S
• 平均质量: 381.48968
• 单一同位素质量: 381.17222736
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)COc3c(nc(cc3)C)CC)C[C@H](C1)CC2)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C18H27N3O4S/c1-4-16-17(8-5-13(2)19-16)25-12-18(22)21-10-14-6-7-15(21)11-20(9-14)26(3,23)24/h5,8,14-15H,4,6-7,9-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: WOIORVKTXBOLPI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[(2-ethyl-6-methylpyridin-3-yl)oxy]-1-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1R*,5R*)-6-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 16.537159
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7962398
• LogD (pH = 7.4): -0.19866824
• Log P: -0.18128999
• 摩尔折射率: 97.6181 cm^3
• 极化性: 39.01407 Å^3
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.67
• LOG S: -3.41
• 极化表面积: 79.81 Å^2
• 可自由旋转的化学键: 4