7-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

• ChemBase编号: 699474
• 分子式: C13H18N4O4S
• 平均质量: 326.37142
• 单一同位素质量: 326.10487608
• SMILES: S(=O)(=O)(c1n(nc(c1)C)CC)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: CCn1nc(cc1S(=O)(=O)N1CCC2(C1)CC(=O)NC2=O)C
• InChI: InChI=1S/C13H18N4O4S/c1-3-17-11(6-9(2)15-17)22(20,21)16-5-4-13(8-16)7-10(18)14-12(13)19/h6H,3-5,7-8H2,1-2H3,(H,14,18,19)
• InChIKey: SZKQSLNOGHSGTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione
• IUPAC传统名: 7-(2-ethyl-5-methylpyrazol-3-ylsulfonyl)-2,7-diazaspiro[4.4]nonane-1,3-dione
• 别名: 7-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)sulfonyl]-2,7-diazaspiro[4.4]nonane-1,3-dione

理论计算性质

JChem

• Acid pKa: 10.109927
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0982699
• LogD (pH = 7.4): -1.0990767
• Log P: -1.09824
• 摩尔折射率: 88.6448 cm^3
• 极化性: 30.678358 Å^3
• 极化表面积: 101.37 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: -0.39
• LOG S: -2.7
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 2