methyl 8-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 516866
• 分子式: C23H27N3O8
• 平均质量: 473.47578
• 单一同位素质量: 473.17981484
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CC(=O)N1CCC2(C(CC(=O)N2OCCOC)C(=O)OC)CC1
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)CN1C(=O)c2c(C1=O)cccc2)C(=O)OC
• InChI: InChI=1S/C23H27N3O8/c1-32-11-12-34-26-18(27)13-17(22(31)33-2)23(26)7-9-24(10-8-23)19(28)14-25-20(29)15-5-3-4-6-16(15)21(25)30/h3-6,17H,7-14H2,1-2H3
• InChIKey: JXLNSIZUANEKCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[2-(1,3-dioxoisoindol-2-yl)acetyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 15.155777
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.93136245
• LogD (pH = 7.4): -0.9313625
• Log P: -0.93136245
• 摩尔折射率: 117.6676 cm^3
• 极化性: 45.082645 Å^3
• 极化表面积: 122.76 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: 8
• 质子供体: 0
• Log P: 0.83
• LOG S: -3.36
• 极化表面积: 122.76 Å^2
• 可自由旋转的化学键: 8