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

• ChemBase编号: 733522
• 分子式: C23H28N4O6
• 平均质量: 456.49162
• 单一同位素质量: 456.20088464
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)c1cc(n[nH]1)c1ccc(cc1)OC)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)c1[nH]nc(c1)c1ccc(cc1)OC)C(=O)OC
• InChI: InChI=1S/C23H28N4O6/c1-4-33-27-20(28)13-17(22(30)32-3)23(27)9-11-26(12-10-23)21(29)19-14-18(24-25-19)15-5-7-16(31-2)8-6-15/h5-8,14,17H,4,9-13H2,1-3H3,(H,24,25)
• InChIKey: DWFPZSWLQFGCNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.430913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8076856
• LogD (pH = 7.4): 0.8038296
• Log P: 0.80775684
• 摩尔折射率: 119.1831 cm^3
• 极化性: 46.798767 Å^3
• 极化表面积: 114.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.21
• LOG S: -4.02
• 极化表面积: 114.06 Å^2
• 可自由旋转的化学键: 7