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

• ChemBase编号: 415050
• 分子式: C15H20N4O2S
• 平均质量: 320.4099
• 单一同位素质量: 320.1306969
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CSC)C[C@H](C1)CC2
• Canonical SMILES: CSCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1
• InChI: InChI=1S/C15H20N4O2S/c1-22-10-14(20)19-8-11-2-3-12(19)9-18(7-11)15(21)13-6-16-4-5-17-13/h4-6,11-12H,2-3,7-10H2,1H3/t11-,12+/m0/s1
• InChIKey: XSFKMCMHJJDOHH-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(methylsulfanyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(methylthio)acetyl]-3-(2-pyrazinylcarbonyl)-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): -0.52058184
• LogD (pH = 7.4): -0.5205816
• Log P: -0.5205816
• 摩尔折射率: 84.8669 cm^3
• 极化性: 32.65019 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.52
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3