8-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 437001
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(nc(cc1N1CCC2(N=C(NC2=O)C)CC1)CC)N1CCOCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCOCC1)N1CCC2(CC1)N=C(NC2=O)C
• InChI: InChI=1S/C18H26N6O2/c1-3-14-12-15(21-17(20-14)24-8-10-26-11-9-24)23-6-4-18(5-7-23)16(25)19-13(2)22-18/h12H,3-11H2,1-2H3,(H,19,22,25)
• InChIKey: UOQKYTGBOAOFSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 8-[6-ethyl-2-(morpholin-4-yl)pyrimidin-4-yl]-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 8-(6-ethyl-2-morpholin-4-ylpyrimidin-4-yl)-2-methyl-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.248344
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.53245044
• LogD (pH = 7.4): 0.8008493
• Log P: 1.1132426
• 摩尔折射率: 100.0612 cm^3
• 极化性: 37.00398 Å^3
• 极化表面积: 82.95 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.69
• 极化表面积: 82.95 Å^2
• 可自由旋转的化学键: 3