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

• ChemBase编号: 637244
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(nnc(o1)CC)CN1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2nnc(o2)CC)CCC1=O
• InChI: InChI=1S/C17H28N4O3/c1-3-14-18-19-15(24-14)11-20-8-4-6-17(12-20)7-5-16(22)21(13-17)9-10-23-2/h3-13H2,1-2H3
• InChIKey: KGNLWRBAXJNMKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-methoxyethyl)-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): -1.742385
• LogD (pH = 7.4): -0.36503932
• Log P: -0.21367536
• 摩尔折射率: 91.9725 cm^3
• 极化性: 34.99444 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: 6
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.4
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6