7-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 412932
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: C12(C(=O)NC(=O)C1)CN(c1nnc(c3n(ccn3)C)cc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1ccc(nn1)c1nccn1C
• InChI: InChI=1S/C15H16N6O2/c1-20-7-5-16-13(20)10-2-3-11(19-18-10)21-6-4-15(9-21)8-12(22)17-14(15)23/h2-3,5,7H,4,6,8-9H2,1H3,(H,17,22,23)
• InChIKey: WOAYZBBJVIEBRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[6-(1-methyl-1H-imidazol-2-yl)pyridazin-3-yl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110269
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.1380354
• LogD (pH = 7.4): -0.13692702
• Log P: -0.13606651
• 摩尔折射率: 94.2263 cm^3
• 极化性: 31.298473 Å^3
• 极化表面积: 93.01 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: -0.8
• LOG S: -1.84
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 2