2-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 427288
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: c1(nc(on1)CN1CC2(C(=O)N(CCC2)CCC)CC1)c1occc1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H24N4O3/c1-2-8-22-9-4-6-18(17(22)23)7-10-21(13-18)12-15-19-16(20-25-15)14-5-3-11-24-14/h3,5,11H,2,4,6-10,12-13H2,1H3
• InChIKey: JOKODQHLAIIJDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.33670232
• LogD (pH = 7.4): 1.4397488
• Log P: 2.1511283
• 摩尔折射率: 104.2313 cm^3
• 极化性: 36.00007 Å^3
• 极化表面积: 75.61 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: 2.62
• LOG S: -3.95
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5