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

• ChemBase编号: 754708
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: C1(=O)N([C@H]2CN(c3nc(ccn3)C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1nccc(n1)C
• InChI: InChI=1S/C15H22N4O2/c1-11-5-6-16-15(17-11)18-9-12-3-4-13(10-18)19(14(12)20)7-8-21-2/h5-6,12-13H,3-4,7-10H2,1-2H3/t12-,13+/m0/s1
• InChIKey: NUSBAKHOESJYBA-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-(4-methylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-(4-methylpyrimidin-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): 0.661404
• LogD (pH = 7.4): 0.6784083
• Log P: 0.67862976
• 摩尔折射率: 80.2766 cm^3
• 极化性: 30.328384 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: 1.25
• LOG S: -2.38
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4