(1S,5R)-6-(2,5-dimethylbenzoyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 644016
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: N1(C(=O)c2c(ccc(c2)C)C)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1)C
• InChI: InChI=1S/C21H24N4O2/c1-14-3-4-15(2)18(9-14)20(26)25-12-16-5-6-17(25)13-24(11-16)21(27)19-10-22-7-8-23-19/h3-4,7-10,16-17H,5-6,11-13H2,1-2H3/t16-,17+/m0/s1
• InChIKey: ZUWRKUSUXLLCGS-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,5-dimethylbenzoyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,5-dimethylbenzoyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,5-dimethylbenzoyl)-3-(2-pyrazinylcarbonyl)-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): 1.7468604
• LogD (pH = 7.4): 1.746861
• Log P: 1.746861
• 摩尔折射率: 103.1396 cm^3
• 极化性: 38.774902 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.6
• LOG S: -2.37
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2