8-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 449547
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: c1(c(n(nc1C)CCO)C)CN1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: OCCn1nc(c(c1C)CN1CCC2(CC1)NC(=O)CC2C(=O)O)C
• InChI: InChI=1S/C17H26N4O4/c1-11-13(12(2)21(19-11)7-8-22)10-20-5-3-17(4-6-20)14(16(24)25)9-15(23)18-17/h14,22H,3-10H2,1-2H3,(H,18,23)(H,24,25)
• InChIKey: SDAKZTDSNLICGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-{[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.459763
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.188445
• LogD (pH = 7.4): -4.223823
• Log P: -4.187297
• 摩尔折射率: 103.234 cm^3
• 极化性: 35.17277 Å^3
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.49
• LOG S: -1.79
• 极化表面积: 107.69 Å^2
• 可自由旋转的化学键: 5