2-{4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 824016
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nc(N2C[C@@H]3N(C[C@H](C2)CC3)CCOC)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C21H28N4O2/c1-15-11-20(23-21(22-15)18-5-3-4-6-19(18)26)25-13-16-7-8-17(14-25)24(12-16)9-10-27-2/h3-6,11,16-17,26H,7-10,12-14H2,1-2H3/t16-,17-/m1/s1
• InChIKey: NDHJHVQCZABJGJ-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[(1R,5R)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-{4-[(1R*,5R*)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.314753
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.26124072
• LogD (pH = 7.4): 1.8758771
• Log P: 2.014222
• 摩尔折射率: 118.3629 cm^3
• 极化性: 41.497585 Å^3
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.95
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 5