(1R,5R)-3-cyclobutanecarbonyl-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 548690
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3nc(no3)CCOC)C[C@H](C1)CC2
• Canonical SMILES: COCCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C18H28N4O3/c1-24-8-7-16-19-17(25-20-16)12-21-9-13-5-6-15(21)11-22(10-13)18(23)14-3-2-4-14/h13-15H,2-12H2,1H3/t13-,15-/m1/s1
• InChIKey: FGPQGUFJNJHFGL-UKRRQHHQSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-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): 0.2851399
• LogD (pH = 7.4): 1.1700032
• Log P: 1.2086769
• 摩尔折射率: 94.4639 cm^3
• 极化性: 36.109795 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -2.79
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6