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

• ChemBase编号: 463069
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: n1c(noc1CC(C)C)CN1C[C@@H]2N(C[C@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1C[C@H]2CC[C@@H]1CN(C2)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H30N4O2/c1-13(2)8-17-18-16(19-23-17)12-20-9-14-4-5-15(11-20)21(10-14)6-7-22-3/h13-15H,4-12H2,1-3H3/t14-,15+/m0/s1
• InChIKey: KMXWIOCDNLZQLY-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-3-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(2-methoxyethyl)-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): -1.0931687
• LogD (pH = 7.4): 0.6269014
• Log P: 2.057027
• 摩尔折射率: 91.8597 cm^3
• 极化性: 35.2737 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: 1.62
• LOG S: -1.93
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7