(1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 434986
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(C(=O)N2[C@H]3CN(c4nccnc4)C[C@@H](C2)CC3)c(oc(c1)C)C
• Canonical SMILES: Cc1oc(c(c1)C(=O)N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)C
• InChI: InChI=1S/C18H22N4O2/c1-12-7-16(13(2)24-12)18(23)22-10-14-3-4-15(22)11-21(9-14)17-8-19-5-6-20-17/h5-8,14-15H,3-4,9-11H2,1-2H3/t14-,15+/m0/s1
• InChIKey: JMAJNGMEOJCQDE-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2,5-dimethylfuran-3-carbonyl)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(2,5-dimethyl-3-furoyl)-3-(2-pyrazinyl)-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): 1.2779357
• LogD (pH = 7.4): 1.2780436
• Log P: 1.278045
• 摩尔折射率: 92.1123 cm^3
• 极化性: 33.961597 Å^3
• 极化表面积: 62.47 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: 1.74
• LOG S: -3.07
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2