2-[(3-amino-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: 513314
• 分子式: C15H20N8OS
• 平均质量: 360.4373
• 单一同位素质量: 360.1480783
• SMILES: n1c(n[nH]c1SCC(=O)N1[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)N
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C15H20N8OS/c16-14-19-15(21-20-14)25-9-13(24)23-7-10-1-2-11(23)8-22(6-10)12-5-17-3-4-18-12/h3-5,10-11H,1-2,6-9H2,(H3,16,19,20,21)/t10-,11+/m0/s1
• InChIKey: DTEJSWWDZMRGAB-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-amino-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-amino-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: 5-({2-oxo-2-[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}thio)-1H-1,2,4-triazol-3-amine

理论计算性质

JChem

• Acid pKa: 11.4488325
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.027594768
• LogD (pH = 7.4): 0.027695306
• Log P: 0.027734924
• 摩尔折射率: 98.0156 cm^3
• 极化性: 35.80399 Å^3
• 极化表面积: 116.92 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: 2
• Log P: 0.27
• LOG S: -3.37
• 极化表面积: 116.92 Å^2
• 可自由旋转的化学键: 4