methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-[(2,3,6-trifluorophenyl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 568938
• 分子式: C20H23F3N2O4
• 平均质量: 412.4028296
• 单一同位素质量: 412.16099189
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(Cc1c(c(ccc1F)F)F)CC2
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1c(F)ccc(c1F)F)C(=O)OC
• InChI: InChI=1S/C20H23F3N2O4/c1-3-10-29-25-17(26)11-14(19(27)28-2)20(25)6-8-24(9-7-20)12-13-15(21)4-5-16(22)18(13)23/h3-5,14H,1,6-12H2,2H3
• InChIKey: MXDZGMJOEGCCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-[(2,3,6-trifluorophenyl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-[(2,3,6-trifluorophenyl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-2-oxo-8-(2,3,6-trifluorobenzyl)-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): 1.1130552
• LogD (pH = 7.4): 2.1025114
• Log P: 2.1541193
• 摩尔折射率: 99.125 cm^3
• 极化性: 37.82605 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: 2.17
• LOG S: -4.06
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7