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

• ChemBase编号: 688177
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: C12(C(=O)NC(=O)C1)CN(C(=O)CCCn1nc(cc1C)C)CC2
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C16H22N4O3/c1-11-8-12(2)20(18-11)6-3-4-14(22)19-7-5-16(10-19)9-13(21)17-15(16)23/h8H,3-7,9-10H2,1-2H3,(H,17,21,23)
• InChIKey: KXRKTFFPLRTKCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.110262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.75716597
• LogD (pH = 7.4): -0.75496835
• Log P: -0.7540938
• 摩尔折射率: 94.9959 cm^3
• 极化性: 32.020218 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -1.9
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4