4-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 591660
• 分子式: C17H25F3N6O
• 平均质量: 386.4152096
• 单一同位素质量: 386.20419411
• SMILES: n1c(nc(C(F)(F)F)cc1N1CC2(N(CC1)C)CCC(=O)NCC2)N(C)C
• Canonical SMILES: O=C1NCCC2(CC1)CN(CCN2C)c1nc(nc(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C17H25F3N6O/c1-24(2)15-22-12(17(18,19)20)10-13(23-15)26-9-8-25(3)16(11-26)5-4-14(27)21-7-6-16/h10H,4-9,11H2,1-3H3,(H,21,27)
• InChIKey: KLWXVPMXRCDDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 4-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 4-[2-(dimethylamino)-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• Acid pKa: 12.607634
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7578718
• LogD (pH = 7.4): 1.0169735
• Log P: 1.9422464
• 摩尔折射率: 98.2049 cm^3
• 极化性: 35.37311 Å^3
• 极化表面积: 64.6 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: 2.36
• LOG S: -4.03
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 3