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

• ChemBase编号: 718222
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CSCCC)C[C@H](C1)CC2
• Canonical SMILES: CCCSCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C17H24N4O2S/c1-2-7-24-12-16(22)21-10-13-3-4-14(21)11-20(9-13)17(23)15-8-18-5-6-19-15/h5-6,8,13-14H,2-4,7,9-12H2,1H3/t13-,14+/m0/s1
• InChIKey: IXJTVKMGKUKBQX-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propylsulfanyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(propylsulfanyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(propylthio)acetyl]-3-(pyrazin-2-ylcarbonyl)-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): 0.25497055
• LogD (pH = 7.4): 0.2549708
• Log P: 0.2549708
• 摩尔折射率: 94.1887 cm^3
• 极化性: 36.319218 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.32
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 5