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

• ChemBase编号: 412922
• 分子式: C15H23N5O3
• 平均质量: 321.37482
• 单一同位素质量: 321.18008962
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(c2nc(nc(c2)O)N)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)c1cc(O)nc(n1)N
• InChI: InChI=1S/C15H23N5O3/c1-23-8-7-19-5-2-3-15(13(19)22)4-6-20(10-15)11-9-12(21)18-14(16)17-11/h9H,2-8,10H2,1H3,(H3,16,17,18,21)
• InChIKey: RWTFXLDBUUZGGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.554509
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.79600704
• LogD (pH = 7.4): 0.7978955
• Log P: 0.7979227
• 摩尔折射率: 88.0616 cm^3
• 极化性: 32.20211 Å^3
• 极化表面积: 104.81 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: 2
• Log P: -0.68
• LOG S: -2.27
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 4