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

• ChemBase编号: 413169
• 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)Cc3c(OC)cccc3)C[C@H](C1)CC2
• Canonical SMILES: COc1ccccc1CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C21H24N4O3/c1-28-19-5-3-2-4-16(19)10-20(26)25-13-15-6-7-17(25)14-24(12-15)21(27)18-11-22-8-9-23-18/h2-5,8-9,11,15,17H,6-7,10,12-14H2,1H3/t15-,17+/m0/s1
• InChIKey: BKXHXRRZWWHZSM-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-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-methoxyphenyl)-1-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
• 别名: (1S*,5R*)-6-[(2-methoxyphenyl)acetyl]-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.542512
• LogD (pH = 7.4): 0.54251236
• Log P: 0.54251236
• 摩尔折射率: 103.5718 cm^3
• 极化性: 39.832703 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: 0.6
• LOG S: -2.49
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4