methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-{[4-(trifluoromethyl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate

• ChemBase编号: 414602
• 分子式: C21H25F3N2O4
• 平均质量: 426.4294096
• 单一同位素质量: 426.17664195
• SMILES: C12(C(CC(=O)N1OCC=C)C(=O)OC)CCN(CC2)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: C=CCON1C(=O)CC(C21CCN(CC2)Cc1ccc(cc1)C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C21H25F3N2O4/c1-3-12-30-26-18(27)13-17(19(28)29-2)20(26)8-10-25(11-9-20)14-15-4-6-16(7-5-15)21(22,23)24/h3-7,17H,1,8-14H2,2H3
• InChIKey: TUWPJXJOQXPPNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-{[4-(trifluoromethyl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• IUPAC传统名: methyl 2-oxo-1-(prop-2-en-1-yloxy)-8-{[4-(trifluoromethyl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylate
• 别名: methyl 1-(allyloxy)-2-oxo-8-[4-(trifluoromethyl)benzyl]-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): -0.018047567
• LogD (pH = 7.4): 1.7559974
• Log P: 2.603862
• 摩尔折射率: 104.4495 cm^3
• 极化性: 39.73219 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.5
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8