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

• ChemBase编号: 665036
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: N1(C(=O)C2CCC2)C[C@@H]2N(Cc3nnc(o3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCc1nnc(o1)CN1C[C@H]2CC[C@@H]1CN(C2)C(=O)C1CCC1
• InChI: InChI=1S/C17H26N4O2/c1-2-15-18-19-16(23-15)11-20-8-12-6-7-14(20)10-21(9-12)17(22)13-4-3-5-13/h12-14H,2-11H2,1H3/t12-,14-/m1/s1
• InChIKey: OHXBIXBFWPQRBL-TZMCWYRMSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-cyclobutanecarbonyl-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-3-cyclobutanecarbonyl-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-3-(cyclobutylcarbonyl)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-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): -0.30821455
• LogD (pH = 7.4): 0.6179343
• Log P: 0.6613143
• 摩尔折射率: 88.0638 cm^3
• 极化性: 33.554832 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.75
• LOG S: -3.02
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4