2-ethyl-8-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 774108
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1c(onc1CN1CCC2(CN(C(=O)C2)CC)CC1)C1OCCC1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H26N4O3/c1-2-21-12-17(10-15(21)22)5-7-20(8-6-17)11-14-18-16(24-19-14)13-4-3-9-23-13/h13H,2-12H2,1H3
• InChIKey: UEQNYGKRNWOCFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-ethyl-8-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-ethyl-8-{[5-(tetrahydrofuran-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.033751808
• LogD (pH = 7.4): 0.6028727
• Log P: 0.62173766
• 摩尔折射率: 90.2176 cm^3
• 极化性: 34.351337 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.12
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 4