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

• ChemBase编号: 684542
• 分子式: C16H24N4O5S
• 平均质量: 384.45056
• 单一同位素质量: 384.14674089
• SMILES: S(=O)(=O)(c1c(nn(c1)CC)C)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: CCn1nc(c(c1)S(=O)(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C16H24N4O5S/c1-4-19-10-13(11(2)17-19)26(24,25)20-7-5-16(6-8-20)12(15(22)23)9-14(21)18(16)3/h10,12H,4-9H2,1-3H3,(H,22,23)
• InChIKey: HZPDOOFDKFITQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3659499
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4015243
• LogD (pH = 7.4): -4.6872606
• Log P: -1.3874562
• 摩尔折射率: 104.8459 cm^3
• 极化性: 36.6516 Å^3
• 极化表面积: 112.81 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: 1
• Log P: 0.51
• LOG S: -2.44
• 极化表面积: 112.81 Å^2
• 可自由旋转的化学键: 3