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

• ChemBase编号: 320148
• 分子式: C21H30N2O6
• 平均质量: 406.4727
• 单一同位素质量: 406.21038669
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(Cc1c(OC)cccc1)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)Cc1ccccc1OC)C(=O)OC
• InChI: InChI=1S/C21H30N2O6/c1-26-12-13-29-23-19(24)14-17(20(25)28-3)21(23)8-10-22(11-9-21)15-16-6-4-5-7-18(16)27-2/h4-7,17H,8-15H2,1-3H3
• InChIKey: XWNSNUIGCOLYRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 18.863665
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6753002
• LogD (pH = 7.4): 0.08865193
• Log P: 0.7901169
• 摩尔折射率: 106.8198 cm^3
• 极化性: 42.101116 Å^3
• 极化表面积: 77.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 0
• Log P: 1.1
• LOG S: -3.1
• 极化表面积: 77.54 Å^2