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

• ChemBase编号: 602959
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(nc(on1)CC)N1CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)c2noc(n2)CC)CCC1=O
• InChI: InChI=1S/C16H26N4O3/c1-3-13-17-15(18-23-13)20-8-4-6-16(12-20)7-5-14(21)19(11-16)9-10-22-2/h3-12H2,1-2H3
• InChIKey: LENWICBTHOIWHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(5-ethyl-1,2,4-oxadiazol-3-yl)-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): 1.2551758
• LogD (pH = 7.4): 1.2551773
• Log P: 1.2551774
• 摩尔折射率: 88.1679 cm^3
• 极化性: 32.786484 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.02
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5