(1S,6R)-9-(5-ethyl-1,3-oxazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane

• ChemBase编号: 674078
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C(=O)(c1ncoc1CC)N1[C@@H]2CC[C@H]1CNCC2
• Canonical SMILES: CCc1ocnc1C(=O)N1[C@H]2CCNC[C@@H]1CC2
• InChI: InChI=1S/C13H19N3O2/c1-2-11-12(15-8-18-11)13(17)16-9-3-4-10(16)7-14-6-5-9/h8-10,14H,2-7H2,1H3/t9-,10+/m1/s1
• InChIKey: JZFPETZAHKHYEP-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-(5-ethyl-1,3-oxazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• IUPAC传统名: (1S,6R)-9-(5-ethyl-1,3-oxazole-4-carbonyl)-3,9-diazabicyclo[4.2.1]nonane
• 别名: (1S*,6R*)-9-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-3,9-diazabicyclo[4.2.1]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5566232
• LogD (pH = 7.4): -0.95911217
• Log P: 0.37042665
• 摩尔折射率: 67.4431 cm^3
• 极化性: 25.74823 Å^3
• 极化表面积: 58.37 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: 1
• Log P: -0.4
• LOG S: -1.99
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 2