8-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 483886
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: n1c(nc(cc1N1CCC2(CC(NC2)C(=O)O)CC1)C(C)C)C(F)(F)F
• Canonical SMILES: OC(=O)C1NCC2(C1)CCN(CC2)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C17H23F3N4O2/c1-10(2)11-7-13(23-15(22-11)17(18,19)20)24-5-3-16(4-6-24)8-12(14(25)26)21-9-16/h7,10,12,21H,3-6,8-9H2,1-2H3,(H,25,26)
• InChIKey: CAJNFIMQEDKQQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(propan-2-yl)-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-[6-isopropyl-2-(trifluoromethyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[6-isopropyl-2-(trifluoromethyl)-4-pyrimidinyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.735984
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.89634794
• LogD (pH = 7.4): 0.8966058
• Log P: 0.89662504
• 摩尔折射率: 90.3627 cm^3
• 极化性: 33.49632 Å^3
• 极化表面积: 78.35 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: 5
• 质子供体: 2
• Log P: 1.15
• LOG S: -4.97
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4