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

• ChemBase编号: 659907
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(C(=O)c2ncccc2)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)c1ccccn1
• InChI: InChI=1S/C18H23N5O2/c1-2-16-20-21-17(25-16)12-22-9-13-6-7-14(22)11-23(10-13)18(24)15-5-3-4-8-19-15/h3-5,8,13-14H,2,6-7,9-12H2,1H3/t13-,14-/m1/s1
• InChIKey: XHZJJVKMHGJOML-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(2-pyridinylcarbonyl)-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): -0.33810407
• LogD (pH = 7.4): 0.43134975
• Log P: 0.45930174
• 摩尔折射率: 94.2052 cm^3
• 极化性: 35.406532 Å^3
• 极化表面积: 75.36 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: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.25
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4