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

• ChemBase编号: 359451
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1([C@H]2CN(Cc3nnc(o3)CC)C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: CCc1nnc(o1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C19H26N4O/c1-2-18-20-21-19(24-18)14-22-10-16-8-9-17(13-22)23(12-16)11-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14H2,1H3/t16-,17+/m0/s1
• InChIKey: YVNJARNGSYYIDB-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-[(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): -0.8045565
• LogD (pH = 7.4): 1.138442
• Log P: 1.9345282
• 摩尔折射率: 96.405 cm^3
• 极化性: 36.79995 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.48
• LOG S: -2.69
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5