1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyethoxy)ethan-1-one

• ChemBase编号: 348429
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)COCCOC)C[C@H](C1)CC2
• Canonical SMILES: COCCOCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C19H26N2O4/c1-24-9-10-25-14-18(22)21-12-15-7-8-17(21)13-20(11-15)19(23)16-5-3-2-4-6-16/h2-6,15,17H,7-14H2,1H3/t15-,17+/m0/s1
• InChIKey: GSIPJJGXGFPJQH-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyethoxy)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(2-methoxyethoxy)ethanone
• 别名: (1S*,5R*)-3-benzoyl-6-[(2-methoxyethoxy)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 19.773344
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.69424105
• LogD (pH = 7.4): 0.6942412
• Log P: 0.6942413
• 摩尔折射率: 94.5694 cm^3
• 极化性: 36.420094 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.32
• LOG S: -3.31
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6