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

• ChemBase编号: 654844
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CCC2(CC(NC2)C(=O)O)CC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCC2(CC1)CNC(C2)C(=O)O
• InChI: InChI=1S/C14H22N4O4S/c1-2-17-9-11(8-16-17)23(21,22)18-5-3-14(4-6-18)7-12(13(19)20)15-10-14/h8-9,12,15H,2-7,10H2,1H3,(H,19,20)
• InChIKey: ZNOPFEDDYYBEFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.0442586
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9614384
• LogD (pH = 7.4): -2.9615097
• Log P: -2.9614315
• 摩尔折射率: 95.1321 cm^3
• 极化性: 33.304638 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: -0.21
• LOG S: -3.59
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 3