8-(6-methoxypyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 853637
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: N1(C(=O)CCC2(C1)CN(c1cc(ncn1)OC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: COc1ncnc(c1)N1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C20H26N6O2/c1-15-9-22-16(10-21-15)11-26-13-20(6-4-19(26)27)5-3-7-25(12-20)17-8-18(28-2)24-14-23-17/h8-10,14H,3-7,11-13H2,1-2H3
• InChIKey: HTQOFCBXDKSFDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6-methoxypyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(6-methoxypyrimidin-4-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-(6-methoxy-4-pyrimidinyl)-2-[(5-methyl-2-pyrazinyl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.6617898
• LogD (pH = 7.4): 0.7304925
• Log P: 0.73144424
• 摩尔折射率: 105.6173 cm^3
• 极化性: 39.95388 Å^3
• 极化表面积: 84.34 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: 0.8
• LOG S: -2.67
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 4