7-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

• ChemBase编号: 733880
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(nc(N2CC3(OC(=O)N(C3)C)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: O=C1OC2(CN1C)CCN(C2)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H20N4O3/c1-12-9-15(20-16(19-12)13-5-3-4-6-14(13)23)22-8-7-18(11-22)10-21(2)17(24)25-18/h3-6,9,23H,7-8,10-11H2,1-2H3
• InChIKey: NNJGXIMZOJCKSX-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[4.4]nonan-2-one
• IUPAC传统名: 7-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
• 别名: 7-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-3-methyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 7.3639646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.235283
• LogD (pH = 7.4): 2.2799869
• Log P: 2.4369514
• 摩尔折射率: 103.849 cm^3
• 极化性: 35.667587 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: 2.04
• LOG S: -2.15
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2