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

• ChemBase编号: 517754
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(nc(on1)CCCC(=O)N1CC2(C(=O)N(CCC2)C)CC1)c1occc1
• Canonical SMILES: O=C(N1CCC2(C1)CCCN(C2=O)C)CCCc1onc(n1)c1ccco1
• InChI: InChI=1S/C19H24N4O4/c1-22-10-4-8-19(18(22)25)9-11-23(13-19)16(24)7-2-6-15-20-17(21-27-15)14-5-3-12-26-14/h3,5,12H,2,4,6-11,13H2,1H3
• InChIKey: BFHYCDBVIPWLSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]butanoyl}-7-methyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{4-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]butanoyl}-7-methyl-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): 1.3125077
• LogD (pH = 7.4): 1.3125081
• Log P: 1.3125081
• 摩尔折射率: 108.6396 cm^3
• 极化性: 37.568325 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: 1.18
• LOG S: -2.92
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 5