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

• ChemBase编号: 687629
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(C(=O)CO)C[C@H](C1)CC2
• Canonical SMILES: OCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C16H20N2O3/c19-11-15(20)18-9-12-6-7-14(18)10-17(8-12)16(21)13-4-2-1-3-5-13/h1-5,12,14,19H,6-11H2/t12-,14+/m0/s1
• InChIKey: HCDFKEHHOMRNST-GXTWGEPZSA-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-hydroxyethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-hydroxyethanone
• 别名: 2-[(1S*,5R*)-3-benzoyl-3,6-diazabicyclo[3.2.2]non-6-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.631235
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.098090045
• LogD (pH = 7.4): 0.09809001
• Log P: 0.09809026
• 摩尔折射率: 78.7747 cm^3
• 极化性: 30.125978 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.39
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 2