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

• ChemBase编号: 776589
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CCCn3ncnc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)CCCn1cncn1
• InChI: InChI=1S/C18H23N7O2/c26-17(2-1-7-24-13-20-12-22-24)25-10-14-3-4-15(25)11-23(9-14)18(27)16-8-19-5-6-21-16/h5-6,8,12-15H,1-4,7,9-11H2/t14-,15+/m0/s1
• InChIKey: GQGRGQHPRGCBGN-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]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(1S,5R)-3-(pyrazine-2-carbonyl)-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-pyrazinylcarbonyl)-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): -1.1928128
• LogD (pH = 7.4): -1.1925701
• Log P: -1.192567
• 摩尔折射率: 109.4175 cm^3
• 极化性: 36.983955 Å^3
• 极化表面积: 97.11 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: 6
• 质子供体: 0
• Log P: -1.58
• LOG S: -1.85
• 极化表面积: 97.11 Å^2
• 可自由旋转的化学键: 5