3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 760962
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1nc(on1)C
• Canonical SMILES: Cc1onc(n1)CN1C(=O)NC2(C1=O)CCNCC2
• InChI: InChI=1S/C11H15N5O3/c1-7-13-8(15-19-7)6-16-9(17)11(14-10(16)18)2-4-12-5-3-11/h12H,2-6H2,1H3,(H,14,18)
• InChIKey: ZEEWLZJTCLAUCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 6
• 质子供体: 2
• Log P: -0.78
• LOG S: -1.78
• 极化表面积: 100.36 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.866027
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.507887
• LogD (pH = 7.4): -3.7121656
• Log P: -1.6307364
• 摩尔折射率: 65.3191 cm^3
• 极化性: 24.590485 Å^3
• 极化表面积: 100.36 Å^2
• 可自由旋转的化学键: 2