7-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

• ChemBase编号: 431276
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: C1(=O)N(CC2(O1)CN(Cc1cnc(nc1)c1ccc(cc1)OC)CCC2)C
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CN1CCCC2(C1)OC(=O)N(C2)C
• InChI: InChI=1S/C20H24N4O3/c1-23-13-20(27-19(23)25)8-3-9-24(14-20)12-15-10-21-18(22-11-15)16-4-6-17(26-2)7-5-16/h4-7,10-11H,3,8-9,12-14H2,1-2H3
• InChIKey: JBMXAUOGTUSBOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 7-{[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one
• 别名: 7-{[2-(4-methoxyphenyl)-5-pyrimidinyl]methyl}-3-methyl-1-oxa-3,7-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13376504
• LogD (pH = 7.4): 1.5969862
• Log P: 2.122623
• 摩尔折射率: 112.185 cm^3
• 极化性: 39.87092 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.71
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4