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

• ChemBase编号: 794128
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)Cc3c(ccc(c3)C)C)C[C@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)CC(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)C
• InChI: InChI=1S/C22H26N4O2/c1-15-3-4-16(2)18(9-15)10-21(27)26-13-17-5-6-19(26)14-25(12-17)22(28)20-11-23-7-8-24-20/h3-4,7-9,11,17,19H,5-6,10,12-14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: ZTOMVKYSQSGADU-PKOBYXMFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7270259
• LogD (pH = 7.4): 1.7270263
• Log P: 1.7270263
• 摩尔折射率: 107.191 cm^3
• 极化性: 40.826492 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -3.33
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3