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

• ChemBase编号: 357229
• 分子式: C15H22N4O5S
• 平均质量: 370.42398
• 单一同位素质量: 370.13109082
• SMILES: c1(S(=O)(=O)N2CCC3(C(C(=O)O)CC(=O)N3)CC2)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1S(=O)(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O)C
• InChI: InChI=1S/C15H22N4O5S/c1-3-19-13(8-10(2)17-19)25(23,24)18-6-4-15(5-7-18)11(14(21)22)9-12(20)16-15/h8,11H,3-7,9H2,1-2H3,(H,16,20)(H,21,22)
• InChIKey: OUCGEDVNVUCVGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3000615
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.5965555
• LogD (pH = 7.4): -4.8358226
• Log P: -1.408594
• 摩尔折射率: 99.2025 cm^3
• 极化性: 34.834232 Å^3
• 极化表面积: 121.6 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: -1.14
• LOG S: -2.24
• 极化表面积: 121.6 Å^2
• 可自由旋转的化学键: 3