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

• ChemBase编号: 651747
• 分子式: C18H19F3N2O4
• 平均质量: 384.3496696
• 单一同位素质量: 384.12969176
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(C(=O)c1c(C(F)(F)F)cccc1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)C(=O)c1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H19F3N2O4/c1-22-14(24)10-13(16(26)27)17(22)6-8-23(9-7-17)15(25)11-4-2-3-5-12(11)18(19,20)21/h2-5,13H,6-10H2,1H3,(H,26,27)
• InChIKey: CPSWMSGQLCJLKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7931826
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7765791
• LogD (pH = 7.4): -2.3332937
• Log P: 0.93221086
• 摩尔折射率: 89.4966 cm^3
• 极化性: 33.167244 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.84
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3