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

• ChemBase编号: 506850
• 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(Cc1c(c(F)ccc1)F)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1cccc(c1F)F)C(=O)OC
• InChI: InChI=1S/C20H24F2N2O4/c1-3-11-28-24-17(25)12-15(19(26)27-2)20(24)7-9-23(10-8-20)13-14-5-4-6-16(21)18(14)22/h3-6,15H,1,7-13H2,2H3
• InChIKey: XZUQZFWSNOYNNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 8-[(2,3-difluorophenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 8-[(2,3-difluorophenyl)methyl]-2-oxo-1-(prop-2-en-1-yloxy)-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-8-(2,3-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): 0.36510503
• LogD (pH = 7.4): 1.8204017
• Log P: 2.0114174
• 摩尔折射率: 98.9086 cm^3
• 极化性: 38.04614 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: 2.01
• LOG S: -3.79
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7