1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one

• ChemBase编号: 388288
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: N1([C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)C(=O)CSc1ccncc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CSc1ccncc1
• InChI: InChI=1S/C18H21N5OS/c24-18(13-25-16-3-5-19-6-4-16)23-11-14-1-2-15(23)12-22(10-14)17-9-20-7-8-21-17/h3-9,14-15H,1-2,10-13H2/t14-,15+/m0/s1
• InChIKey: VZBBNSFUYBJFFU-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: (1S*,5R*)-3-(2-pyrazinyl)-6-[(4-pyridinylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.797523
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.55624104
• LogD (pH = 7.4): 0.6567979
• Log P: 0.65828806
• 摩尔折射率: 98.8775 cm^3
• 极化性: 37.74895 Å^3
• 极化表面积: 62.22 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: 1.0
• LOG S: -2.65
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4