9-(2,6-diaminopyrimidin-4-yl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 762740
• 分子式: C17H29N7O
• 平均质量: 347.45846
• 单一同位素质量: 347.24335858
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCN(C)C)CC2)cc(nc1N)N
• Canonical SMILES: CN(CCN1CC2(CCC1=O)CCN(CC2)c1cc(N)nc(n1)N)C
• InChI: InChI=1S/C17H29N7O/c1-22(2)9-10-24-12-17(4-3-15(24)25)5-7-23(8-6-17)14-11-13(18)20-16(19)21-14/h11H,3-10,12H2,1-2H3,(H4,18,19,20,21)
• InChIKey: JQFVOSWVYCLSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-diaminopyrimidin-4-yl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-diaminopyrimidin-4-yl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2,6-diaminopyrimidin-4-yl)-2-[2-(dimethylamino)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 17.08249
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.0572166
• LogD (pH = 7.4): -1.0099353
• Log P: 0.27081636
• 摩尔折射率: 102.3059 cm^3
• 极化性: 37.185078 Å^3
• 极化表面积: 104.61 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: 4
• 质子供体: 2
• Log P: 0.16
• LOG S: -3.18
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 4