2-methyl-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[4.5]decane

• ChemBase编号: 465348
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: c1(C(=O)N2CCC3(CN(CC3)C)CC2)ncn[nH]1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)C(=O)c1ncn[nH]1
• InChI: InChI=1S/C12H19N5O/c1-16-5-2-12(8-16)3-6-17(7-4-12)11(18)10-13-9-14-15-10/h9H,2-8H2,1H3,(H,13,14,15)
• InChIKey: QQUNXZMDDKFEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-(1H-1,2,4-triazole-5-carbonyl)-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-(2H-1,2,4-triazole-3-carbonyl)-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-(1H-1,2,4-triazol-5-ylcarbonyl)-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 6.165413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.0254405
• LogD (pH = 7.4): -2.35174
• Log P: -2.3195977
• 摩尔折射率: 70.2041 cm^3
• 极化性: 25.775953 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.74
• LOG S: -1.7
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 1