(1R,3S,5S)-8-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 731572
• 分子式: C13H19N3O3
• 平均质量: 265.30826
• 单一同位素质量: 265.14264148
• SMILES: c1(C(=O)N2[C@H]3C[C@@H](C[C@@H]2CC3)O)nnc(o1)CCC
• Canonical SMILES: CCCc1nnc(o1)C(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C13H19N3O3/c1-2-3-11-14-15-12(19-11)13(18)16-8-4-5-9(16)7-10(17)6-8/h8-10,17H,2-7H2,1H3/t8-,9+,10+
• InChIKey: OYDYONZNBZSUIY-MYJAWHEDSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-(5-propyl-1,3,4-oxadiazole-2-carbonyl)-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[(5-propyl-1,3,4-oxadiazol-2-yl)carbonyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 15.159072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2582167
• LogD (pH = 7.4): -0.2582167
• Log P: -0.2582167
• 摩尔折射率: 69.6069 cm^3
• 极化性: 25.888231 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.42
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 3