2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 702761
• 分子式: C17H23N7OS
• 平均质量: 373.47582
• 单一同位素质量: 373.16847939
• SMILES: n1c([nH]nc1CC)SCC(=O)N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C17H23N7OS/c1-2-14-20-17(22-21-14)26-11-16(25)24-9-12-3-4-13(24)10-23(8-12)15-7-18-5-6-19-15/h5-7,12-13H,2-4,8-11H2,1H3,(H,20,21,22)/t12-,13+/m0/s1
• InChIKey: XTCJCPMZMXTXBQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3-pyrazin-2-yl-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.246328
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5523732
• LogD (pH = 7.4): 1.4971468
• Log P: 1.5532504
• 摩尔折射率: 102.6205 cm^3
• 极化性: 38.239815 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 1
• Log P: 1.32
• LOG S: -3.05
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 5