8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

• ChemBase编号: 407114
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nc(N2CCC3(OC(=O)NC3)CCC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: O=C1NCC2(O1)CCCN(CC2)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H22N4O3/c1-13-11-16(22-17(21-13)14-5-2-3-6-15(14)24)23-9-4-7-19(8-10-23)12-20-18(25)26-19/h2-3,5-6,11,24H,4,7-10,12H2,1H3,(H,20,25)
• InChIKey: RLEVIEXEUXOYHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• IUPAC传统名: 8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
• 别名: 8-[2-(2-hydroxyphenyl)-6-methylpyrimidin-4-yl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one

理论计算性质

JChem

• Acid pKa: 7.34767
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.6645274
• LogD (pH = 7.4): 2.6082172
• Log P: 2.816931
• 摩尔折射率: 108.4623 cm^3
• 极化性: 37.50607 Å^3
• 极化表面积: 87.58 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: 2
• Log P: 3.03
• LOG S: -2.74
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 2