2-{3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenoxy}acetamide

• ChemBase编号: 771743
• 分子式: C17H23N3O5S
• 平均质量: 381.44662
• 单一同位素质量: 381.13584185
• SMILES: S(=O)(=O)(N1C[C@@H]2N(C(=O)c3cc(OCC(=O)N)ccc3)C[C@H](C1)CC2)C
• Canonical SMILES: NC(=O)COc1cccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)S(=O)(=O)C
• InChI: InChI=1S/C17H23N3O5S/c1-26(23,24)19-8-12-5-6-14(10-19)20(9-12)17(22)13-3-2-4-15(7-13)25-11-16(18)21/h2-4,7,12,14H,5-6,8-11H2,1H3,(H2,18,21)/t12-,14+/m0/s1
• InChIKey: WXXHEBWMRFKWTE-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenoxy}acetamide
• IUPAC传统名: 2-{3-[(1R,5R)-3-methanesulfonyl-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]phenoxy}acetamide
• 别名: 2-(3-{[(1R*,5R*)-3-(methylsulfonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 15.028736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0762537
• LogD (pH = 7.4): -1.0762534
• Log P: -1.0762534
• 摩尔折射率: 95.0435 cm^3
• 极化性: 37.42745 Å^3
• 极化表面积: 110.01 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: -0.17
• LOG S: -3.15
• 极化表面积: 110.01 Å^2
• 可自由旋转的化学键: 4