2-(6-hydroxypyrimidin-4-yl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 624951
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2cc(ncn2)O)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1ncnc(c1)O
• InChI: InChI=1S/C15H22N4O3/c1-22-8-7-18-5-2-3-15(14(18)21)4-6-19(10-15)12-9-13(20)17-11-16-12/h9,11H,2-8,10H2,1H3,(H,16,17,20)
• InChIKey: MPMRGLFKKSFQHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.084969
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.94743496
• LogD (pH = 7.4): 0.9480458
• Log P: 0.9480626
• 摩尔折射率: 83.4152 cm^3
• 极化性: 31.04196 Å^3
• 极化表面积: 78.79 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: -0.79
• LOG S: -2.07
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 4