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

• ChemBase编号: 842629
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: n1c(onc1CCOC)CN1[C@H]2CN(C[C@@H](C1)CC2)C1CCOCC1
• Canonical SMILES: COCCc1noc(n1)CN1C[C@H]2CC[C@@H]1CN(C2)C1CCOCC1
• InChI: InChI=1S/C18H30N4O3/c1-23-7-6-17-19-18(25-20-17)13-22-11-14-2-3-16(22)12-21(10-14)15-4-8-24-9-5-15/h14-16H,2-13H2,1H3/t14-,16+/m0/s1
• InChIKey: XPDZMXWYFOFWHD-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1S,5R)-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(tetrahydro-2H-pyran-4-yl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4551294
• LogD (pH = 7.4): -0.5723652
• Log P: 0.6743935
• 摩尔折射率: 96.668 cm^3
• 极化性: 37.10079 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.74
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6