2-methoxyethyl 2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

• ChemBase编号: 848487
• 分子式: C20H28N2O5
• 平均质量: 376.44672
• 单一同位素质量: 376.19982201
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)OCCOC)CC2)Cc1cc(OC)ccc1
• Canonical SMILES: COCCOC(=O)N1CCC2(CC1)CN(C(=O)C2)Cc1cccc(c1)OC
• InChI: InChI=1S/C20H28N2O5/c1-25-10-11-27-19(24)21-8-6-20(7-9-21)13-18(23)22(15-20)14-16-4-3-5-17(12-16)26-2/h3-5,12H,6-11,13-15H2,1-2H3
• InChIKey: WYFSMBMBYTVZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxyethyl 2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• IUPAC传统名: 2-methoxyethyl 2-[(3-methoxyphenyl)methyl]-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
• 别名: 2-methoxyethyl 2-(3-methoxybenzyl)-3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9961558
• LogD (pH = 7.4): 0.996156
• Log P: 0.996156
• 摩尔折射率: 100.5633 cm^3
• 极化性: 39.166885 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 1.37
• LOG S: -3.12
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 7