(1S,5R)-6-(2-methoxyethyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 470036
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: C1(=O)N([C@H]2CN(c3ncccn3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncccn1
• InChI: InChI=1S/C14H20N4O2/c1-20-8-7-18-12-4-3-11(13(18)19)9-17(10-12)14-15-5-2-6-16-14/h2,5-6,11-12H,3-4,7-10H2,1H3/t11-,12+/m0/s1
• InChIKey: OECOFPLPKQJHRV-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-pyrimidin-2-yl-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5451276
• LogD (pH = 7.4): 0.5472327
• Log P: 0.54725957
• 摩尔折射率: 75.6851 cm^3
• 极化性: 28.569902 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 0.79
• LOG S: -1.89
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4