7-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 371471
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc(N2CC3(OC(=O)N(C3)C)CCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: O=C1OC2(CN1C)CCCN(C2)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H22N4O3/c1-13-10-16(21-17(20-13)14-6-3-4-7-15(14)24)23-9-5-8-19(12-23)11-22(2)18(25)26-19/h3-4,6-7,10,24H,5,8-9,11-12H2,1-2H3
• InChIKey: RVJNJWHXSYYGAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 7.364089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7104976
• LogD (pH = 7.4): 2.7554708
• Log P: 2.912226
• 摩尔折射率: 108.4936 cm^3
• 极化性: 37.50506 Å^3
• 极化表面积: 78.79 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: 1
• Log P: 2.6
• LOG S: -2.67
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2