(1S,5R)-6-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 721638
• 分子式: C16H22N6O2S
• 平均质量: 362.44988
• 单一同位素质量: 362.15249497
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1
• InChI: InChI=1S/C16H22N6O2S/c1-2-21-12-15(8-19-21)25(23,24)22-10-13-4-5-14(22)11-20(9-13)16-17-6-3-7-18-16/h3,6-8,12-14H,2,4-5,9-11H2,1H3/t13-,14+/m0/s1
• InChIKey: LENGGQFXCLYGQW-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(1-ethylpyrazol-4-ylsulfonyl)-3-(pyrimidin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-[(1-ethyl-1H-pyrazol-4-yl)sulfonyl]-3-(2-pyrimidinyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.8727433
• LogD (pH = 7.4): 0.87487113
• Log P: 0.8748983
• 摩尔折射率: 106.6416 cm^3
• 极化性: 36.46617 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.46
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3