methyl 1-(2-methoxyethoxy)-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 592729
• 分子式: C24H32N4O6
• 平均质量: 472.53408
• 单一同位素质量: 472.23218476
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(Cc1cn(nc1)c1c(OC)cccc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)Cc1cnn(c1)c1ccccc1OC)C(=O)OC
• InChI: InChI=1S/C24H32N4O6/c1-31-12-13-34-28-22(29)14-19(23(30)33-3)24(28)8-10-26(11-9-24)16-18-15-25-27(17-18)20-6-4-5-7-21(20)32-2/h4-7,15,17,19H,8-14,16H2,1-3H3
• InChIKey: STELGLBDZZKSSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(2-methoxyethoxy)-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-(2-methoxyethoxy)-8-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(2-methoxyethoxy)-8-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.863665
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.3401526
• LogD (pH = 7.4): 0.3751092
• Log P: 0.87593544
• 摩尔折射率: 125.1815 cm^3
• 极化性: 49.174026 Å^3
• 极化表面积: 95.36 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.44
• LOG S: -3.87
• 极化表面积: 95.36 Å^2
• 可自由旋转的化学键: 10