8-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 355838
• 分子式: C15H24N4O4S
• 平均质量: 356.44046
• 单一同位素质量: 356.15182627
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C15H24N4O4S/c1-3-19-11(2)13(9-17-19)24(22,23)18-6-4-15(5-7-18)8-12(14(20)21)16-10-15/h9,12,16H,3-8,10H2,1-2H3,(H,20,21)
• InChIKey: ZIEKJMYRBYBVJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 0.4175285
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7618916
• LogD (pH = 7.4): -2.7619486
• Log P: -2.7618747
• 摩尔折射率: 100.2818 cm^3
• 极化性: 35.056602 Å^3
• 极化表面积: 104.53 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: 6
• 质子供体: 2
• Log P: 0.25
• LOG S: -4.08
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3