2-methyl-8-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 612023
• 分子式: C18H20F3N5O2
• 平均质量: 395.3789096
• 单一同位素质量: 395.15690957
• SMILES: n12c(C(F)(F)F)cc(nc1cc(n2)C(=O)N1CCC2(CN(C(=O)C2)C)CC1)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1nn2c(c1)nc(cc2C(F)(F)F)C
• InChI: InChI=1S/C18H20F3N5O2/c1-11-7-13(18(19,20)21)26-14(22-11)8-12(23-26)16(28)25-5-3-17(4-6-25)9-15(27)24(2)10-17/h7-8H,3-6,9-10H2,1-2H3
• InChIKey: RZXGQOXGFRXEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 2-methyl-8-[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-methyl-8-{[5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]carbonyl}-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.70600915
• LogD (pH = 7.4): 0.7060098
• Log P: 0.7060098
• 摩尔折射率: 105.2772 cm^3
• 极化性: 34.615902 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.47
• LOG S: -2.99
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2