8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 793066
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(nc(on1)CC)N1CC2(CN(C(=O)CC2)CCCOC)CCC1
• Canonical SMILES: COCCCN1CC2(CCCN(C2)c2noc(n2)CC)CCC1=O
• InChI: InChI=1S/C17H28N4O3/c1-3-14-18-16(19-24-14)21-9-4-7-17(13-21)8-6-15(22)20(12-17)10-5-11-23-2/h3-13H2,1-2H3
• InChIKey: NRNPEOGUGVWITO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-methoxypropyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(3-methoxypropyl)-2,8-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): 1.3151355
• LogD (pH = 7.4): 1.315137
• Log P: 1.315137
• 摩尔折射率: 93.0333 cm^3
• 极化性: 34.617046 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: 0.41
• LOG S: -2.0
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6