5-methoxy-2-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyran-4-one

• ChemBase编号: 729743
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: N1(c2ncccn2)C[C@@H]2N(Cc3cc(=O)c(co3)OC)C[C@H](C1)CC2
• Canonical SMILES: COc1coc(cc1=O)CN1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C18H22N4O3/c1-24-17-12-25-15(7-16(17)23)11-21-8-13-3-4-14(21)10-22(9-13)18-19-5-2-6-20-18/h2,5-7,12-14H,3-4,8-11H2,1H3/t13-,14-/m1/s1
• InChIKey: DVHGBQOTGITJDQ-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-4H-pyran-4-one
• IUPAC传统名: 5-methoxy-2-{[(1R,5R)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}pyran-4-one
• 别名: 5-methoxy-2-{[(1R*,5R*)-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-4H-pyran-4-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.10328893
• LogD (pH = 7.4): 1.2950411
• Log P: 1.3846935
• 摩尔折射率: 96.724 cm^3
• 极化性: 35.79687 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.25
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4