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

• ChemBase编号: 316000
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c(onc1CCOC)CN1C[C@@H]2N(C[C@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: COCCc1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O2/c1-25-10-9-19-21-20(26-22-19)15-23-11-17-7-8-18(14-23)24(13-17)12-16-5-3-2-4-6-16/h2-6,17-18H,7-15H2,1H3/t17-,18+/m0/s1
• InChIKey: SGKHMTBNIQFZJP-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-benzyl-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-benzyl-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-benzyl-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-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): -0.23981436
• LogD (pH = 7.4): 1.7030759
• Log P: 2.4860046
• 摩尔折射率: 102.8051 cm^3
• 极化性: 39.332924 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.96
• LOG S: -2.46
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7