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

• ChemBase编号: 751570
• 分子式: C23H28N4O6
• 平均质量: 456.49162
• 单一同位素质量: 456.20088464
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)c1c(n3nccc3)cccc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)c1ccccc1n1cccn1)C(=O)OC
• InChI: InChI=1S/C23H28N4O6/c1-31-14-15-33-27-20(28)16-18(22(30)32-2)23(27)8-12-25(13-9-23)21(29)17-6-3-4-7-19(17)26-11-5-10-24-26/h3-7,10-11,18H,8-9,12-16H2,1-2H3
• InChIKey: WYTJWQSDOGLYLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.863644
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.39014602
• LogD (pH = 7.4): 0.39020163
• Log P: 0.39020234
• 摩尔折射率: 119.0474 cm^3
• 极化性: 46.160015 Å^3
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.85
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 8