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

• ChemBase编号: 787943
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(nc(on1)CC)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)c2noc(n2)CC)CCC1=O
• InChI: InChI=1S/C16H26N4O3/c1-3-13-17-15(18-23-13)19-8-6-16(7-9-19)5-4-14(21)20(12-16)10-11-22-2/h3-12H2,1-2H3
• InChIKey: AORMKGFKFYKLLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-ethyl-1,2,4-oxadiazol-3-yl)-2-(2-methoxyethyl)-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): 1.0992683
• LogD (pH = 7.4): 1.0992699
• Log P: 1.0992699
• 摩尔折射率: 88.3219 cm^3
• 极化性: 32.786488 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: 0.06
• LOG S: -2.91
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 5