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

• ChemBase编号: 474392
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: N1(C(C(=O)O)CC2(C1)CCNCC2)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)CN1CC2(CC1C(=O)O)CCNCC2)C
• InChI: InChI=1S/C16H26N4O3/c1-11(2)7-14-18-13(19-23-14)9-20-10-16(3-5-17-6-4-16)8-12(20)15(21)22/h11-12,17H,3-10H2,1-2H3,(H,21,22)
• InChIKey: BDIORQGANXECNS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.5536952
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1585126
• LogD (pH = 7.4): -1.5170556
• Log P: -1.1878333
• 摩尔折射率: 86.4155 cm^3
• 极化性: 33.29327 Å^3
• 极化表面积: 91.49 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: 7
• 质子供体: 2
• Log P: 1.19
• LOG S: -4.64
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 5