8-(6-methyl-2-phenylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 689495
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1c(N2CCC3(OC(=O)NC3)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)c1cc(C)nc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-13-11-15(21-16(20-13)14-5-3-2-4-6-14)22-9-7-18(8-10-22)12-19-17(23)24-18/h2-6,11H,7-10,12H2,1H3,(H,19,23)
• InChIKey: CDTWUIQSHPTQTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methyl-2-phenylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(6-methyl-2-phenylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-(6-methyl-2-phenylpyrimidin-4-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 12.849985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0170507
• LogD (pH = 7.4): 2.7523766
• Log P: 2.7781584
• 摩尔折射率: 101.8368 cm^3
• 极化性: 35.045666 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.5
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 2