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

• ChemBase编号: 850893
• 分子式: C12H16N4O2
• 平均质量: 248.28104
• 单一同位素质量: 248.12732577
• SMILES: C12(C(=O)NC(=O)C1)CN(Cc1n(ccn1)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)Cc1nccn1C
• InChI: InChI=1S/C12H16N4O2/c1-15-5-3-13-9(15)7-16-4-2-12(8-16)6-10(17)14-11(12)18/h3,5H,2,4,6-8H2,1H3,(H,14,17,18)
• InChIKey: WVANPVUOTKCRKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.11595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2727063
• LogD (pH = 7.4): -1.6308011
• Log P: -1.0371829
• 摩尔折射率: 64.9179 cm^3
• 极化性: 25.030684 Å^3
• 极化表面积: 67.23 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: -0.53
• LOG S: -1.53
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2