3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea

• ChemBase编号: 633138
• 分子式: C14H24N6O2
• 平均质量: 308.37936
• 单一同位素质量: 308.19607404
• SMILES: c1(n(nnn1)CCCC)NC(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: CCCCn1nnnc1NC(=O)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C14H24N6O2/c1-2-3-8-20-12(17-18-19-20)16-13(21)15-11-9-14(22-10-11)6-4-5-7-14/h11H,2-10H2,1H3,(H2,15,16,17,19,21)
• InChIKey: JOBUFDIWCXXFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-butyl-1H-1,2,3,4-tetrazol-5-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• IUPAC传统名: 3-(1-butyl-1,2,3,4-tetrazol-5-yl)-1-{1-oxaspiro[4.4]nonan-3-yl}urea
• 别名: N-(1-butyl-1H-tetrazol-5-yl)-N'-1-oxaspiro[4.4]non-3-ylurea

理论计算性质

JChem

• Acid pKa: 8.789886
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6681869
• LogD (pH = 7.4): 1.6519336
• Log P: 1.6683986
• 摩尔折射率: 95.2308 cm^3
• 极化性: 30.912752 Å^3
• 极化表面积: 93.96 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: 5
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.56
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 5