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

• ChemBase编号: 330190
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: n1c(onc1CCOC)CN1C[C@@H]2N(C[C@H](C1)CC2)CC1CCC1
• Canonical SMILES: COCCc1noc(n1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC1CCC1
• InChI: InChI=1S/C18H30N4O2/c1-23-8-7-17-19-18(24-20-17)13-21-9-15-5-6-16(12-21)22(11-15)10-14-3-2-4-14/h14-16H,2-13H2,1H3/t15-,16+/m0/s1
• InChIKey: XZCIWXXBAZVIOB-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-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-(cyclobutylmethyl)-3-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-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): -1.3518889
• LogD (pH = 7.4): 0.5482648
• Log P: 1.9338622
• 摩尔折射率: 94.7355 cm^3
• 极化性: 36.387783 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: 1.94
• LOG S: -2.29
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7