1-methyl-2-oxo-8-{[3-(trifluoromethyl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 634698
• 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)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C18H21F3N2O3/c1-22-15(24)10-14(16(25)26)17(22)5-7-23(8-6-17)11-12-3-2-4-13(9-12)18(19,20)21/h2-4,9,14H,5-8,10-11H2,1H3,(H,25,26)
• InChIKey: GWGFWJZLYNVVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-8-{[3-(trifluoromethyl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 1-methyl-2-oxo-8-{[3-(trifluoromethyl)phenyl]methyl}-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 1-methyl-2-oxo-8-[3-(trifluoromethyl)benzyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.832814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1342592
• LogD (pH = 7.4): -1.24678
• Log P: -1.1329831
• 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