8-(1H-imidazol-2-ylmethyl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 700019
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1ncc[nH]1)CC2)C)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1C)CCN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C13H19N5O2/c1-16-11(19)13(17(2)12(16)20)3-7-18(8-4-13)9-10-14-5-6-15-10/h5-6H,3-4,7-9H2,1-2H3,(H,14,15)
• InChIKey: RQNSNNICMPYFRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4255574
• LogD (pH = 7.4): -1.2097385
• Log P: -1.0687455
• 摩尔折射率: 73.2248 cm^3
• 极化性: 28.094202 Å^3
• 极化表面积: 72.54 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: 4
• 质子供体: 1
• Log P: -0.93
• LOG S: -1.74
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 2