methyl 8-{[2-(difluoromethoxy)phenyl]methyl}-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 321906
• 分子式: C20H26F2N2O5
• 平均质量: 412.4276464
• 单一同位素质量: 412.18097838
• SMILES: C12(C(CC(=O)N1OCC)C(=O)OC)CCN(Cc1c(OC(F)F)cccc1)CC2
• Canonical SMILES: CCON1C(=O)CC(C21CCN(CC2)Cc1ccccc1OC(F)F)C(=O)OC
• InChI: InChI=1S/C20H26F2N2O5/c1-3-28-24-17(25)12-15(18(26)27-2)20(24)8-10-23(11-9-20)13-14-6-4-5-7-16(14)29-19(21)22/h4-7,15,19H,3,8-13H2,1-2H3
• InChIKey: YODKKFOZHVGOSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-{[2-(difluoromethoxy)phenyl]methyl}-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-{[2-(difluoromethoxy)phenyl]methyl}-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 8-[2-(difluoromethoxy)benzyl]-1-ethoxy-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.869179
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.122651294
• LogD (pH = 7.4): 1.7627544
• Log P: 2.1206586
• 摩尔折射率: 100.5338 cm^3
• 极化性: 39.094746 Å^3
• 极化表面积: 68.31 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: 6
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.74
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 8