8-(2-amino-6-methoxypyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 558035
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1c(N2CC3(CN(C(=O)CC3)Cc3cnccc3)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1nc(N)nc(c1)N1CCCC2(C1)CCC(=O)N(C2)Cc1cccnc1
• InChI: InChI=1S/C20H26N6O2/c1-28-17-10-16(23-19(21)24-17)25-9-3-6-20(13-25)7-5-18(27)26(14-20)12-15-4-2-8-22-11-15/h2,4,8,10-11H,3,5-7,9,12-14H2,1H3,(H2,21,23,24)
• InChIKey: SKQBDSZWHSPBIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2-amino-6-methoxypyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2-amino-6-methoxypyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(2-amino-6-methoxypyrimidin-4-yl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 16.354849
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.19314162
• LogD (pH = 7.4): 1.4654312
• Log P: 1.5861347
• 摩尔折射率: 108.3513 cm^3
• 极化性: 40.215366 Å^3
• 极化表面积: 97.47 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: 1
• Log P: 1.46
• LOG S: -1.94
• 极化表面积: 97.47 Å^2
• 可自由旋转的化学键: 4