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

• ChemBase编号: 428671
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: n1c(onc1CN1CCC2(CN(C(C(=O)O)C2)C)CC1)C(C)(C)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)Cc1noc(n1)C(C)(C)C
• InChI: InChI=1S/C17H28N4O3/c1-16(2,3)15-18-13(19-24-15)10-21-7-5-17(6-8-21)9-12(14(22)23)20(4)11-17/h12H,5-11H2,1-4H3,(H,22,23)
• InChIKey: MSLYJONNDNNEFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.2950777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.446234
• LogD (pH = 7.4): -0.6529591
• Log P: -0.6320218
• 摩尔折射率: 91.6361 cm^3
• 极化性: 35.125706 Å^3
• 极化表面积: 82.7 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: 7
• 质子供体: 1
• Log P: 1.1
• LOG S: -4.66
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4