methyl 1-ethoxy-8-[(2-ethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 447849
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(Cc1c(OCC)cccc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1ccccc1OCC)C(=O)OC
• InChI: InChI=1S/C21H30N2O5/c1-4-27-18-9-7-6-8-16(18)15-22-12-10-21(11-13-22)17(20(25)26-3)14-19(24)23(21)28-5-2/h6-9,17H,4-5,10-15H2,1-3H3
• InChIKey: ZHFZMLWPLZKOOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-ethoxy-8-[(2-ethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 1-ethoxy-8-[(2-ethoxyphenyl)methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-ethoxy-8-(2-ethoxybenzyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.869179
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8911171
• LogD (pH = 7.4): 0.8699198
• Log P: 1.5507083
• 摩尔折射率: 105.2735 cm^3
• 极化性: 41.382515 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.88
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8