9-(2-amino-6-methoxypyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 785035
• 分子式: C20H27N7O2
• 平均质量: 397.47408
• 单一同位素质量: 397.22262314
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCC2(CC1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C20H27N7O2/c1-14-10-23-15(11-22-14)12-27-13-20(4-3-18(27)28)5-7-26(8-6-20)16-9-17(29-2)25-19(21)24-16/h9-11H,3-8,12-13H2,1-2H3,(H2,21,24,25)
• InChIKey: YDAVBNGGWTUHPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2-amino-6-methoxypyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-amino-6-methoxypyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-amino-6-methoxypyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.355614
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.89926565
• LogD (pH = 7.4): 0.30443862
• Log P: 0.42539683
• 摩尔折射率: 110.4177 cm^3
• 极化性: 41.107555 Å^3
• 极化表面积: 110.36 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: 6
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.81
• 极化表面积: 110.36 Å^2
• 可自由旋转的化学键: 4