7-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 449935
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(nc(c(c1C)CC(=O)N1CC2(C(=O)NC(=O)C2)CC1)C)c1ccccc1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-13-16(14(2)24(22-13)15-6-4-3-5-7-15)10-18(26)23-9-8-20(12-23)11-17(25)21-19(20)27/h3-7H,8-12H2,1-2H3,(H,21,25,27)
• InChIKey: WWIJUHCNEIYRMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.110261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.53704333
• LogD (pH = 7.4): 0.5371085
• Log P: 0.53795564
• 摩尔折射率: 100.2228 cm^3
• 极化性: 38.546963 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: 1.44
• LOG S: -2.92
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3