1-methyl-2-oxo-8-{[4-(trifluoromethyl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 697783
• 分子式: C18H21F3N2O3
• 平均质量: 370.3661496
• 单一同位素质量: 370.1504272
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(CC2)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C18H21F3N2O3/c1-22-15(24)10-14(16(25)26)17(22)6-8-23(9-7-17)11-12-2-4-13(5-3-12)18(19,20)21/h2-5,14H,6-11H2,1H3,(H,25,26)
• InChIKey: VOZGKLMMWZAOGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.840698
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1563264
• LogD (pH = 7.4): -1.1787671
• Log P: -1.1518663
• 摩尔折射率: 89.1675 cm^3
• 极化性: 33.54281 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.51
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4