1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(trifluoromethyl)sulfanyl]ethan-1-one

• ChemBase编号: 702556
• 分子式: C15H17F3N4O2S
• 平均质量: 374.3812896
• 单一同位素质量: 374.10243146
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CSC(F)(F)F)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1)CSC(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2S/c16-15(17,18)25-9-13(23)22-7-10-1-2-11(22)8-21(6-10)14(24)12-5-19-3-4-20-12/h3-5,10-11H,1-2,6-9H2/t10-,11+/m0/s1
• InChIKey: LKRCHDFLGTXFJN-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(trifluoromethyl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-[(trifluoromethyl)sulfanyl]ethanone
• 别名: (1S*,5R*)-3-(2-pyrazinylcarbonyl)-6-{[(trifluoromethyl)thio]acetyl}-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): 0.8199272
• LogD (pH = 7.4): 0.8199275
• Log P: 0.8199275
• 摩尔折射率: 85.0935 cm^3
• 极化性: 32.14029 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.56
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4