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

• ChemBase编号: 758800
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1c(noc1c1ccccc1)N1CCC2(CN(C(C(=O)O)C2)C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CC2(CC1C(=O)O)CCN(CC2)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H22N4O4/c1-13(24)23-12-19(11-15(23)17(25)26)7-9-22(10-8-19)18-20-16(27-21-18)14-5-3-2-4-6-14/h2-6,15H,7-12H2,1H3,(H,25,26)
• InChIKey: HSCJYKPMHWQCBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1022387
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.35993186
• LogD (pH = 7.4): -1.3259767
• Log P: 1.7715805
• 摩尔折射率: 109.187 cm^3
• 极化性: 37.42647 Å^3
• 极化表面积: 99.77 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: 1
• Log P: 0.77
• LOG S: -2.56
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 3