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

• ChemBase编号: 583201
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)COc3c(C)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)COc1ccccc1C
• InChI: InChI=1S/C21H24N4O3/c1-15-4-2-3-5-19(15)28-14-20(26)25-12-16-6-7-17(25)13-24(11-16)21(27)18-10-22-8-9-23-18/h2-5,8-10,16-17H,6-7,11-14H2,1H3/t16-,17+/m0/s1
• InChIKey: UCDZOBRNGSRWAX-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.540066
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8961685
• LogD (pH = 7.4): 0.89616877
• Log P: 0.89616877
• 摩尔折射率: 103.39 cm^3
• 极化性: 39.761288 Å^3
• 极化表面积: 75.63 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: 0
• Log P: 0.78
• LOG S: -2.64
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4