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

• ChemBase编号: 487721
• 分子式: C19H26N6OS
• 平均质量: 386.51434
• 单一同位素质量: 386.18888048
• SMILES: n1c([nH]nc1CC)SCC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1cnccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1C[C@H]2CC[C@@H]1CN(C2)Cc1cccnc1
• InChI: InChI=1S/C19H26N6OS/c1-2-17-21-19(23-22-17)27-13-18(26)25-11-15-5-6-16(25)12-24(10-15)9-14-4-3-7-20-8-14/h3-4,7-8,15-16H,2,5-6,9-13H2,1H3,(H,21,22,23)/t15-,16+/m0/s1
• InChIKey: RWPYDTXWAHRAFZ-JKSUJKDBSA-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-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-(pyridin-3-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• Acid pKa: 8.362797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32992145
• LogD (pH = 7.4): 1.3358333
• Log P: 1.5149202
• 摩尔折射率: 108.578 cm^3
• 极化性: 41.32302 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.94
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6