2-(4,6-dimethoxypyrimidin-2-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 490854
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: c1(nc(cc(n1)OC)OC)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)c1nc(OC)cc(n1)OC
• InChI: InChI=1S/C16H24N4O4/c1-23-12-10-13(24-2)18-15(17-12)20-7-5-16(11-20)4-3-6-19(8-9-21)14(16)22/h10,21H,3-9,11H2,1-2H3
• InChIKey: ULTJECQCHYTAOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4,6-dimethoxypyrimidin-2-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4,6-dimethoxypyrimidin-2-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-(4,6-dimethoxypyrimidin-2-yl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• LogD (pH = 7.4): 0.9716074
• Log P: 0.97194487
• 摩尔折射率: 89.5555 cm^3
• 极化性: 33.59563 Å^3
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.574232
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.94593596

Provided by Chembridge

• Log P: 2.04
• LOG S: -3.4
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1