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

• ChemBase编号: 579001
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: N1(C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2)Cc1nc(on1)CC(C)C
• Canonical SMILES: CC(Cc1onc(n1)CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)C)C
• InChI: InChI=1S/C18H28N4O4/c1-12(2)8-16-19-15(20-26-16)10-22-11-18(9-14(22)17(24)25)4-6-21(7-5-18)13(3)23/h12,14H,4-11H2,1-3H3,(H,24,25)
• InChIKey: DDOSFTALPFMKKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-2-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-acetyl-2-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-acetyl-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: 1.5583466
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.468666
• LogD (pH = 7.4): -1.794744
• Log P: -1.4627794
• 摩尔折射率: 95.9814 cm^3
• 极化性: 36.70105 Å^3
• 极化表面积: 99.77 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: 1
• Log P: 0.99
• LOG S: -4.77
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5