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

• ChemBase编号: 637492
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1cnn(c1)CCCC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)CCCn1cncn1
• InChI: InChI=1S/C15H24N4O3/c20-13-3-2-10-22-15(13)5-8-18(9-6-15)14(21)4-1-7-19-12-16-11-17-19/h11-13,20H,1-10H2
• InChIKey: BQZLSQKNEJKCFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.986242
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.98117495
• LogD (pH = 7.4): -0.9809329
• Log P: -0.9809297
• 摩尔折射率: 93.1587 cm^3
• 极化性: 31.32321 Å^3
• 极化表面积: 80.48 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: 5
• 质子供体: 1
• Log P: -0.65
• LOG S: -2.2
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 4