8-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 330869
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1c(noc1C(C)C)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1noc(n1)C(C)C
• InChI: InChI=1S/C14H22N4O3/c1-9(2)11-16-13(17-21-11)18-5-3-14(4-6-18)7-10(12(19)20)15-8-14/h9-10,15H,3-8H2,1-2H3,(H,19,20)
• InChIKey: RXVZIJMHJPIXFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-(5-isopropyl-1,2,4-oxadiazol-3-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.5854514
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.96807396
• LogD (pH = 7.4): -0.9680727
• Log P: -0.9680449
• 摩尔折射率: 78.1616 cm^3
• 极化性: 29.259087 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.33
• LOG S: -3.13
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3