9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 822276
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(N2CCC3(CN(C(=O)CC3)Cc3ncc(nc3)C)CC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)c1nc(C)cc(n1)C
• InChI: InChI=1S/C21H28N6O/c1-15-10-16(2)25-20(24-15)26-8-6-21(7-9-26)5-4-19(28)27(14-21)13-18-12-22-17(3)11-23-18/h10-12H,4-9,13-14H2,1-3H3
• InChIKey: DEECTAWTJSQFGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(4,6-dimethylpyrimidin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.3682195
• LogD (pH = 7.4): 0.48411632
• Log P: 0.48581934
• 摩尔折射率: 107.8101 cm^3
• 极化性: 40.94435 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -3.51
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3