2-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 621050
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc(N2CC3(C(=O)N(CCC3)C)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC2(C1)CCCN(C2=O)C
• InChI: InChI=1S/C20H24N4O2/c1-14-12-17(22-18(21-14)15-6-3-4-7-16(15)25)24-11-9-20(13-24)8-5-10-23(2)19(20)26/h3-4,6-7,12,25H,5,8-11,13H2,1-2H3
• InChIKey: CFBVQIOOXLPENT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3469114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8474844
• LogD (pH = 7.4): 2.7876425
• Log P: 2.9981859
• 摩尔折射率: 112.0608 cm^3
• 极化性: 38.64369 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.59
• LOG S: -2.35
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 2