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

• ChemBase编号: 530115
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O)C
• InChI: InChI=1S/C17H24N4O4/c1-4-21-13(9-11(2)18-21)15(23)20-7-5-17(6-8-20)12(16(24)25)10-14(22)19(17)3/h9,12H,4-8,10H2,1-3H3,(H,24,25)
• InChIKey: LJBLSAXHZAOUAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7322946
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8892288
• LogD (pH = 7.4): -4.406881
• Log P: -1.2239069
• 摩尔折射率: 101.6439 cm^3
• 极化性: 34.143345 Å^3
• 极化表面积: 95.74 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: 5
• 质子供体: 1
• Log P: -1.26
• LOG S: -1.97
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3