2-methyl-8-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecane

• ChemBase编号: 536977
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1c(onc1CCC)CN1CC2(CN(CCC2)C)CCC1
• Canonical SMILES: CCCc1noc(n1)CN1CCCC2(C1)CCCN(C2)C
• InChI: InChI=1S/C16H28N4O/c1-3-6-14-17-15(21-18-14)11-20-10-5-8-16(13-20)7-4-9-19(2)12-16/h3-13H2,1-2H3
• InChIKey: ZSVBADANQRZQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecane
• IUPAC传统名: 2-methyl-8-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecane
• 别名: 2-methyl-8-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-2,8-diazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4605969
• LogD (pH = 7.4): 0.5127151
• Log P: 2.4680724
• 摩尔折射率: 85.7787 cm^3
• 极化性: 32.731663 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -0.6
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 2