(1R,5R)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 510229
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: N1(c2ncncc2CCC)C[C@@H]2N(C[C@H](C1)CC2)CCC
• Canonical SMILES: CCCN1C[C@H]2CC[C@@H]1CN(C2)c1ncncc1CCC
• InChI: InChI=1S/C17H28N4/c1-3-5-15-9-18-13-19-17(15)21-11-14-6-7-16(12-21)20(10-14)8-4-2/h9,13-14,16H,3-8,10-12H2,1-2H3/t14-,16-/m1/s1
• InChIKey: FTZXJQZNNLSZAQ-GDBMZVCRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-propyl-3-(5-propylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-propyl-3-(5-propyl-4-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.13750531
• LogD (pH = 7.4): 1.7300792
• Log P: 3.4513316
• 摩尔折射率: 88.8517 cm^3
• 极化性: 33.611835 Å^3
• 极化表面积: 32.26 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: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.17
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 5