(1R,5S,8R)-3-(5,6-dimethylpyrimidin-4-yl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

• ChemBase编号: 716613
• 分子式: C15H24N4
• 平均质量: 260.37786
• 单一同位素质量: 260.20009679
• SMILES: N1(c2c(c(ncn2)C)C)C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)c1ncnc(c1C)C)C
• InChI: InChI=1S/C15H24N4/c1-10-11(2)16-9-17-15(10)19-7-12-5-6-13(8-19)14(12)18(3)4/h9,12-14H,5-8H2,1-4H3/t12-,13+,14+
• InChIKey: USSXYNUDHSOUES-WDNDVIMCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8R)-3-(5,6-dimethylpyrimidin-4-yl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• IUPAC传统名: (1R,5S,8R)-3-(5,6-dimethylpyrimidin-4-yl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine
• 别名: (8-syn)-3-(5,6-dimethylpyrimidin-4-yl)-N,N-dimethyl-3-azabicyclo[3.2.1]octan-8-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0240037
• LogD (pH = 7.4): -0.7634823
• Log P: 1.9187558
• 摩尔折射率: 79.5788 cm^3
• 极化性: 29.846325 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -1.87
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 2