methyl 8-[(2,5-dimethoxyphenyl)methyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 349884
• 分子式: C21H30N2O6
• 平均质量: 406.4727
• 单一同位素质量: 406.21038669
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(Cc1c(ccc(c1)OC)OC)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1cc(OC)ccc1OC)C(=O)OC
• InChI: InChI=1S/C21H30N2O6/c1-5-29-23-19(24)13-17(20(25)28-4)21(23)8-10-22(11-9-21)14-15-12-16(26-2)6-7-18(15)27-3/h6-7,12,17H,5,8-11,13-14H2,1-4H3
• InChIKey: PJEQQJLFMWQYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(2,5-dimethoxyphenyl)methyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(2,5-dimethoxyphenyl)methyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(2,5-dimethoxybenzyl)-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• LogD (pH = 7.4): 0.5213432
• Log P: 1.0362291
• 摩尔折射率: 106.9881 cm^3
• 极化性: 42.08418 Å^3
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 18.869179
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1990703

Provided by Chembridge

• Log P: 1.58
• LOG S: -3.51
• 极化表面积: 77.54 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 0