8-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 672645
• 分子式: C17H20N4O5
• 平均质量: 360.3645
• 单一同位素质量: 360.14336976
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(Cc1nc(no1)c1occc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1onc(n1)c1ccco1)C
• InChI: InChI=1S/C17H20N4O5/c1-20-14(22)9-11(16(23)24)17(20)4-6-21(7-5-17)10-13-18-15(19-26-13)12-3-2-8-25-12/h2-3,8,11H,4-7,9-10H2,1H3,(H,23,24)
• InChIKey: SQCXXXRZQXOMAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0849104
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6099994
• LogD (pH = 7.4): -2.9669545
• Log P: -2.618989
• 摩尔折射率: 100.9389 cm^3
• 极化性: 34.777607 Å^3
• 极化表面积: 112.91 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: 8
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.59
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 4