1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 551241
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: n1cnn(c1)CCCC(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)CCCn1cncn1
• InChI: InChI=1S/C16H26N4O3/c1-22-14-4-3-11-23-16(14)6-9-19(10-7-16)15(21)5-2-8-20-13-17-12-18-20/h12-14H,2-11H2,1H3
• InChIKey: XHEFLPHMWSMDHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-{5-methoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: 5-methoxy-9-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.33804843
• LogD (pH = 7.4): -0.33780625
• Log P: -0.33780316
• 摩尔折射率: 97.9099 cm^3
• 极化性: 33.223904 Å^3
• 极化表面积: 69.48 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: 0
• Log P: 0.05
• LOG S: -2.9
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 5