methyl 8-[(3,5-difluorophenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 515857
• 分子式: C20H24F2N2O4
• 平均质量: 394.4123664
• 单一同位素质量: 394.1704137
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1cc(cc(c1)F)F)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cc(F)cc(c1)F)C(=O)OC
• InChI: InChI=1S/C20H24F2N2O4/c1-3-8-28-24-18(25)12-17(19(26)27-2)20(24)4-6-23(7-5-20)13-14-9-15(21)11-16(22)10-14/h3,9-11,17H,1,4-8,12-13H2,2H3
• InChIKey: HQCDDECHCWBUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(3,5-difluorophenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(3,5-difluorophenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(3,5-difluorobenzyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylate

理论计算性质

JChem

• Acid pKa: 18.858414
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22437705
• LogD (pH = 7.4): 1.7627376
• Log P: 2.0114174
• 摩尔折射率: 98.9086 cm^3
• 极化性: 38.04833 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.9
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7