(1S,5R)-6-(2-methoxyethyl)-3-(pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 740079
• 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(c3ncncc3)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ccncn1
• InChI: InChI=1S/C14H20N4O2/c1-20-7-6-18-12-3-2-11(14(18)19)8-17(9-12)13-4-5-15-10-16-13/h4-5,10-12H,2-3,6-9H2,1H3/t11-,12+/m0/s1
• InChIKey: HDLPQCULQMGGLA-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(pyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-pyrimidin-4-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): 0.2768502
• LogD (pH = 7.4): 0.4599626
• Log P: 0.4629311
• 摩尔折射率: 76.0526 cm^3
• 极化性: 28.565687 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: -0.39
• LOG S: -2.19
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4