methyl 8-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 650024
• 分子式: C21H26N2O7
• 平均质量: 418.44034
• 单一同位素质量: 418.17400118
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(C(=O)Cc1cc3c(OCO3)cc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)C(=O)Cc1ccc2c(c1)OCO2)C(=O)OC
• InChI: InChI=1S/C21H26N2O7/c1-3-30-23-19(25)12-15(20(26)27-2)21(23)6-8-22(9-7-21)18(24)11-14-4-5-16-17(10-14)29-13-28-16/h4-5,10,15H,3,6-9,11-13H2,1-2H3
• InChIKey: VDMCIGMBXIYJLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[2-(2H-1,3-benzodioxol-5-yl)acetyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(1,3-benzodioxol-5-ylacetyl)-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.86916
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3115661
• LogD (pH = 7.4): 0.31156614
• Log P: 0.31156614
• 摩尔折射率: 104.2091 cm^3
• 极化性: 41.117275 Å^3
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.45
• LOG S: -3.49
• 极化表面积: 94.61 Å^2
• 可自由旋转的化学键: 6