(1S,5R)-6-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

• ChemBase编号: 452763
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c1(oc(nn1)C1CCC1)N1[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: CC1(C)C[C@@H]2C[C@@](C1)(C)CN2c1nnc(o1)C1CCC1
• InChI: InChI=1S/C16H25N3O/c1-15(2)7-12-8-16(3,9-15)10-19(12)14-18-17-13(20-14)11-5-4-6-11/h11-12H,4-10H2,1-3H3/t12-,16-/m1/s1
• InChIKey: PIZLZFWRMLKBBT-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• IUPAC传统名: (1S,5R)-6-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
• 别名: (1S*,5R*)-6-(5-cyclobutyl-1,3,4-oxadiazol-2-yl)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3056176
• LogD (pH = 7.4): 3.3056178
• Log P: 3.3056178
• 摩尔折射率: 79.9014 cm^3
• 极化性: 30.09478 Å^3
• 极化表面积: 42.16 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: 3
• 质子供体: 0
• Log P: 3.18
• LOG S: -5.16
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 2