9-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 460090
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(nc(nn1C)C)CN1CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1nn(c(n1)CN1CCC2(CC1)OCCCC2O)C
• InChI: InChI=1S/C14H24N4O2/c1-11-15-13(17(2)16-11)10-18-7-5-14(6-8-18)12(19)4-3-9-20-14/h12,19H,3-10H2,1-2H3
• InChIKey: QCBFMWNGWUVZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-[(dimethyl-1,2,4-triazol-3-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(1,3-dimethyl-1H-1,2,4-triazol-5-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3713601
• LogD (pH = 7.4): -0.31510633
• Log P: -0.25325185
• 摩尔折射率: 88.4982 cm^3
• 极化性: 29.597158 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.56
• LOG S: -1.57
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 2