8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 639824
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(nc(N2CCC3(CC(=O)NC3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H22N4O2/c1-13-10-16(22-18(21-13)14-4-2-3-5-15(14)24)23-8-6-19(7-9-23)11-17(25)20-12-19/h2-5,10,24H,6-9,11-12H2,1H3,(H,20,25)
• InChIKey: GNGNRHUIKFIKQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 7.347725
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1496575
• LogD (pH = 7.4): 2.0942006
• Log P: 2.3025982
• 摩尔折射率: 107.1123 cm^3
• 极化性: 36.802814 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.06
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2