(1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 586403
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)c2cc(ncc2)CC)[C@H]2CN(C(=O)c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: CCc1nccc(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1cnccn1
• InChI: InChI=1S/C20H23N5O2/c1-2-16-9-15(5-6-22-16)19(26)25-12-14-3-4-17(25)13-24(11-14)20(27)18-10-21-7-8-23-18/h5-10,14,17H,2-4,11-13H2,1H3/t14-,17+/m0/s1
• InChIKey: PZZKFCPMHBNJHH-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-ethylpyridine-4-carbonyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2-ethylisonicotinoyl)-3-(2-pyrazinylcarbonyl)-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): 0.324349
• LogD (pH = 7.4): 0.3341256
• Log P: 0.33425182
• 摩尔折射率: 100.1187 cm^3
• 极化性: 37.972435 Å^3
• 极化表面积: 79.29 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: 5
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.67
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 3