methyl 1-(2-methoxyethoxy)-8-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 319032
• 分子式: C21H32N4O6
• 平均质量: 436.50198
• 单一同位素质量: 436.23218476
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)c1[nH]nc(c1)CC(C)C)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)c1[nH]nc(c1)CC(C)C)C(=O)OC
• InChI: InChI=1S/C21H32N4O6/c1-14(2)11-15-12-17(23-22-15)19(27)24-7-5-21(6-8-24)16(20(28)30-4)13-18(26)25(21)31-10-9-29-3/h12,14,16H,5-11,13H2,1-4H3,(H,22,23)
• InChIKey: XVCIJZRWMYSOKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethoxy)-8-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethoxy)-8-[5-(2-methylpropyl)-2H-pyrazole-3-carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 9.753132
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.09192337
• LogD (pH = 7.4): 0.09018663
• Log P: 0.09206273
• 摩尔折射率: 112.6186 cm^3
• 极化性: 43.245644 Å^3
• 极化表面积: 114.06 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.17
• LOG S: -3.55
• 极化表面积: 114.06 Å^2
• 可自由旋转的化学键: 9