methyl 8-(2,3-difluorobenzoyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 321996
• 分子式: C20H24F2N2O6
• 平均质量: 426.4111664
• 单一同位素质量: 426.16024294
• SMILES: C12(C(CC(=O)N1OCCOC)C(=O)OC)CCN(C(=O)c1c(c(F)ccc1)F)CC2
• Canonical SMILES: COCCON1C(=O)CC(C21CCN(CC2)C(=O)c1cccc(c1F)F)C(=O)OC
• InChI: InChI=1S/C20H24F2N2O6/c1-28-10-11-30-24-16(25)12-14(19(27)29-2)20(24)6-8-23(9-7-20)18(26)13-4-3-5-15(21)17(13)22/h3-5,14H,6-12H2,1-2H3
• InChIKey: SAFYEEMOYYZSTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-(2,3-difluorobenzoyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-(2,3-difluorobenzoyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-(2,3-difluorobenzoyl)-1-(2-methoxyethoxy)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.863644
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.58978766
• LogD (pH = 7.4): 0.5897877
• Log P: 0.5897877
• 摩尔折射率: 101.1185 cm^3
• 极化性: 38.64287 Å^3
• 极化表面积: 85.38 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: 6
• 质子供体: 0
• Log P: -0.14
• LOG S: -3.5
• 极化表面积: 85.38 Å^2
• 可自由旋转的化学键: 7