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

• ChemBase编号: 592805
• 分子式: C17H26N4
• 平均质量: 286.41514
• 单一同位素质量: 286.21574685
• SMILES: N1(c2c(c(ncn2)C)C)C[C@@H]2N(CC3CC3)C[C@H](C1)CC2
• Canonical SMILES: Cc1c(C)ncnc1N1C[C@@H]2CC[C@H](C1)N(C2)CC1CC1
• InChI: InChI=1S/C17H26N4/c1-12-13(2)18-11-19-17(12)21-9-15-5-6-16(10-21)20(8-15)7-14-3-4-14/h11,14-16H,3-10H2,1-2H3/t15-,16-/m1/s1
• InChIKey: GBHLTGTXVQGNGQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(cyclopropylmethyl)-3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(cyclopropylmethyl)-3-(5,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(cyclopropylmethyl)-3-(5,6-dimethylpyrimidin-4-yl)-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): -0.9825104
• LogD (pH = 7.4): 0.69382185
• Log P: 2.5948114
• 摩尔折射率: 86.9106 cm^3
• 极化性: 32.80133 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.6
• LOG S: -2.5
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3