2-(5-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one

• ChemBase编号: 515539
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)Cn3nccc3C)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1)Cn1nccc1C
• InChI: InChI=1S/C18H22N6O2/c1-13-4-5-21-24(13)12-17(25)23-10-14-2-3-15(23)11-22(9-14)18(26)16-8-19-6-7-20-16/h4-8,14-15H,2-3,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: LZXCUHSBSITSLR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-pyrazol-1-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethan-1-one
• IUPAC传统名: 2-(5-methylpyrazol-1-yl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(5-methyl-1H-pyrazol-1-yl)acetyl]-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 极化性: 35.92241 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.83248305
• LogD (pH = 7.4): -0.83216405
• Log P: -0.83216
• 摩尔折射率: 105.9387 cm^3

Provided by Chembridge

• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.69