8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

• ChemBase编号: 349267
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: c1(nc(N2CCC3(OC(=O)OC3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: O=C1OCC2(O1)CCN(CC2)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C18H19N3O4/c1-12-10-15(20-16(19-12)13-4-2-3-5-14(13)22)21-8-6-18(7-9-21)11-24-17(23)25-18/h2-5,10,22H,6-9,11H2,1H3
• InChIKey: DSZUVRKDKPFKOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
• 别名: 8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 7.3475857
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.831865
• LogD (pH = 7.4): 2.7749288
• Log P: 2.983919
• 摩尔折射率: 101.8679 cm^3
• 极化性: 35.23545 Å^3
• 极化表面积: 84.78 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: 6
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.07
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 2