9-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 554180
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(nc(on1)CC)N1CCC2(CN(C(=O)CC2)CCCOC)CC1
• Canonical SMILES: COCCCN1CC2(CCN(CC2)c2noc(n2)CC)CCC1=O
• InChI: InChI=1S/C17H28N4O3/c1-3-14-18-16(19-24-14)20-10-7-17(8-11-20)6-5-15(22)21(13-17)9-4-12-23-2/h3-13H2,1-2H3
• InChIKey: LXCULPGCZTYULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.159228
• LogD (pH = 7.4): 1.1592296
• Log P: 1.1592296
• 摩尔折射率: 93.1873 cm^3
• 极化性: 34.61705 Å^3
• 极化表面积: 71.7 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: 5
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.2
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6