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

• ChemBase编号: 451472
• 分子式: C19H21N5O2S
• 平均质量: 383.46734
• 单一同位素质量: 383.14159594
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CSc3ncccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1)CSc1ccccn1
• InChI: InChI=1S/C19H21N5O2S/c25-18(13-27-17-3-1-2-6-22-17)24-11-14-4-5-15(24)12-23(10-14)19(26)16-9-20-7-8-21-16/h1-3,6-9,14-15H,4-5,10-13H2/t14-,15+/m0/s1
• InChIKey: SUXBMLYMPXCZHU-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-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: (1S*,5R*)-3-(pyrazin-2-ylcarbonyl)-6-[(pyridin-2-ylthio)acetyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 18.74103
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.23123945
• LogD (pH = 7.4): 0.23405099
• Log P: 0.23408696
• 摩尔折射率: 102.9487 cm^3
• 极化性: 39.489506 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: 0.17
• LOG S: -3.45
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 4