7-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 464219
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)c1cc(Cn3nc(cc3C)C)ccc1)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H22N4O3/c1-13-8-14(2)24(22-13)11-15-4-3-5-16(9-15)18(26)23-7-6-20(12-23)10-17(25)21-19(20)27/h3-5,8-9H,6-7,10-12H2,1-2H3,(H,21,25,27)
• InChIKey: JPCWZAXAXPJDME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-{3-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-{3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.11026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62152636
• LogD (pH = 7.4): 0.6234342
• Log P: 0.62430495
• 摩尔折射率: 111.3257 cm^3
• 极化性: 37.59794 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -2.91
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3