2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decane

• ChemBase编号: 524381
• 分子式: C13H22N4O2S
• 平均质量: 298.40438
• 单一同位素质量: 298.14634696
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CC2(CC1)CCNCC2
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N1CCC2(C1)CCNCC2)C
• InChI: InChI=1S/C13H22N4O2S/c1-10-12(11(2)16-15-10)20(18,19)17-8-5-13(9-17)3-6-14-7-4-13/h14H,3-9H2,1-2H3,(H,15,16)
• InChIKey: OVQQIDCQYSSBTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-2,8-diazaspiro[4.5]decane
• 别名: 2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 11.029995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5495682
• LogD (pH = 7.4): -2.8614213
• Log P: -0.67024237
• 摩尔折射率: 79.0788 cm^3
• 极化性: 30.784897 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -1.44
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1