3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 639544
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)CC(n1c(nc(n1)C)C)C
• Canonical SMILES: Cc1nc(n(n1)C(CN1C(=O)NC2(C1=O)CCNCC2)C)C
• InChI: InChI=1S/C14H22N6O2/c1-9(20-11(3)16-10(2)18-20)8-19-12(21)14(17-13(19)22)4-6-15-7-5-14/h9,15H,4-8H2,1-3H3,(H,17,22)
• InChIKey: QDDFAXYIBACRPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethyl-1,2,4-triazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.347592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.1083016
• LogD (pH = 7.4): -3.3119936
• Log P: -1.0124676
• 摩尔折射率: 91.7894 cm^3
• 极化性: 30.7548 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.27
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 3