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

• ChemBase编号: 351449
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nc(on1)CCC(=O)N1CCC2(CN(C(=O)C2)CC)CC1)c1occc1
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)CCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H24N4O4/c1-2-22-13-19(12-17(22)25)7-9-23(10-8-19)16(24)6-5-15-20-18(21-27-15)14-4-3-11-26-14/h3-4,11H,2,5-10,12-13H2,1H3
• InChIKey: MUJNKINXKOVARZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.78459126
• LogD (pH = 7.4): 0.7845916
• Log P: 0.7845916
• 摩尔折射率: 108.7354 cm^3
• 极化性: 37.568302 Å^3
• 极化表面积: 92.68 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: 6
• 质子供体: 0
• Log P: 1.4
• LOG S: -3.11
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 5