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

• ChemBase编号: 477947
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: C12(C(CC(=O)N1C)C(=O)O)CCN(c1cc(C(F)(F)F)ccn1)CC2
• Canonical SMILES: OC(=O)C1CC(=O)N(C21CCN(CC2)c1nccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H18F3N3O3/c1-21-13(23)9-11(14(24)25)15(21)3-6-22(7-4-15)12-8-10(2-5-20-12)16(17,18)19/h2,5,8,11H,3-4,6-7,9H2,1H3,(H,24,25)
• InChIKey: SGIGLMSIFPRFCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8434439
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5829535
• LogD (pH = 7.4): -1.7097483
• Log P: -0.51535404
• 摩尔折射率: 83.21 cm^3
• 极化性: 30.576374 Å^3
• 极化表面积: 73.74 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: 1.61
• LOG S: -3.18
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3