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

• ChemBase编号: 428449
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: N1([C@H]2CN(c3nccnc3)C[C@@H](C1)CC2)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)CCCn1cncn1
• InChI: InChI=1S/C17H23N7O/c25-17(2-1-7-23-13-19-12-21-23)24-10-14-3-4-15(24)11-22(9-14)16-8-18-5-6-20-16/h5-6,8,12-15H,1-4,7,9-11H2/t14-,15+/m0/s1
• InChIKey: BOYIUEXVWLJRJF-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]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: (1S*,5R*)-3-(2-pyrazinyl)-6-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.17426312
• LogD (pH = 7.4): -0.17391285
• Log P: -0.17390838
• 摩尔折射率: 105.6598 cm^3
• 极化性: 35.241123 Å^3
• 极化表面积: 80.04 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: 0
• Log P: -0.25
• LOG S: -2.79
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5