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

• ChemBase编号: 835350
• 分子式: C18H28N4O4
• 平均质量: 364.43932
• 单一同位素质量: 364.2110554
• SMILES: n1c(noc1C(C)(C)C)CN1C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2
• Canonical SMILES: OC(=O)C1CC2(CN1Cc1noc(n1)C(C)(C)C)CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H28N4O4/c1-12(23)21-7-5-18(6-8-21)9-13(15(24)25)22(11-18)10-14-19-16(26-20-14)17(2,3)4/h13H,5-11H2,1-4H3,(H,24,25)
• InChIKey: WDUYZOOVWPLJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-acetyl-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-acetyl-2-[(5-tert-butyl-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: 1.8214898
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.88142335
• LogD (pH = 7.4): -1.2838421
• Log P: -0.8744058
• 摩尔折射率: 95.9073 cm^3
• 极化性: 36.70064 Å^3
• 极化表面积: 99.77 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: 0.81
• LOG S: -4.62
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 4