9-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

• ChemBase编号: 838707
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(nc(N2CCC3(C(=O)NCCN3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC2(CC1)NCCNC2=O
• InChI: InChI=1S/C19H23N5O2/c1-13-12-16(23-17(22-13)14-4-2-3-5-15(14)25)24-10-6-19(7-11-24)18(26)20-8-9-21-19/h2-5,12,21,25H,6-11H2,1H3,(H,20,26)
• InChIKey: CQILMMLYEGMORR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• IUPAC传统名: 9-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one
• 别名: 9-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-5-one

理论计算性质

JChem

• Acid pKa: 7.5592256
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.34296784
• LogD (pH = 7.4): 1.05482
• Log P: 1.0269862
• 摩尔折射率: 110.4786 cm^3
• 极化性: 38.33061 Å^3
• 极化表面积: 90.38 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: 5
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.11
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 2