2-(4-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}phenoxy)acetamide

• ChemBase编号: 485166
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C[C@H](C1)CC2)C)c1ccc(OCC(=O)N)cc1
• Canonical SMILES: NC(=O)COc1ccc(cc1)S(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(C2)C
• InChI: InChI=1S/C16H23N3O4S/c1-18-8-12-2-3-13(18)10-19(9-12)24(21,22)15-6-4-14(5-7-15)23-11-16(17)20/h4-7,12-13H,2-3,8-11H2,1H3,(H2,17,20)/t12-,13-/m1/s1
• InChIKey: ZLHCAUIHWCPFNR-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]sulfonyl}phenoxy)acetamide
• IUPAC传统名: 2-{4-[(1R,5R)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-ylsulfonyl]phenoxy}acetamide
• 别名: 2-(4-{[(1R*,5R*)-6-methyl-3,6-diazabicyclo[3.2.2]non-3-yl]sulfonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.381842
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0505235
• LogD (pH = 7.4): -0.40641722
• Log P: -0.042796124
• 摩尔折射率: 90.2508 cm^3
• 极化性: 36.019245 Å^3
• 极化表面积: 92.94 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: 1
• Log P: 1.4
• LOG S: -2.97
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 4