9-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-3-azaspiro[5.5]undecane

• ChemBase编号: 739393
• 分子式: C18H31N5O
• 平均质量: 333.47164
• 单一同位素质量: 333.25286064
• SMILES: n1c(noc1C)CN1CCN(C2CCC3(CC2)CCNCC3)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C1CCC2(CC1)CCNCC2
• InChI: InChI=1S/C18H31N5O/c1-15-20-17(21-24-15)14-22-10-12-23(13-11-22)16-2-4-18(5-3-16)6-8-19-9-7-18/h16,19H,2-14H2,1H3
• InChIKey: IKYFMUJVADOUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-3-azaspiro[5.5]undecane
• IUPAC传统名: 9-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-3-azaspiro[5.5]undecane
• 别名: 9-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-3-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.0114527
• LogD (pH = 7.4): -2.7113893
• Log P: 1.4275589
• 摩尔折射率: 96.4864 cm^3
• 极化性: 37.214363 Å^3
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.57
• 极化表面积: 57.43 Å^2
• 可自由旋转的化学键: 3