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

• ChemBase编号: 600917
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)Cc3cscc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1)Cc1ccsc1
• InChI: InChI=1S/C18H20N4O2S/c23-17(7-13-3-6-25-12-13)22-10-14-1-2-15(22)11-21(9-14)18(24)16-8-19-4-5-20-16/h3-6,8,12,14-15H,1-2,7,9-11H2/t14-,15+/m0/s1
• InChIKey: JAGBTXJAIGZKFN-LSDHHAIUSA-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-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(thiophen-3-yl)ethanone
• 别名: (1S*,5R*)-3-(2-pyrazinylcarbonyl)-6-(3-thienylacetyl)-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): 0.48062518
• LogD (pH = 7.4): 0.48062554
• Log P: 0.48062554
• 摩尔折射率: 94.2144 cm^3
• 极化性: 35.99575 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: 0.36
• LOG S: -2.11
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3