8-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 440485
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: N1(C(=O)CC2(C1)CCN(Cc1nc(cc(n1)C)C)CC2)CC
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)Cc1nc(C)cc(n1)C
• InChI: InChI=1S/C17H26N4O/c1-4-21-12-17(10-16(21)22)5-7-20(8-6-17)11-15-18-13(2)9-14(3)19-15/h9H,4-8,10-12H2,1-3H3
• InChIKey: GKUDWDZPBHVLLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.31798813
• LogD (pH = 7.4): 0.6898489
• Log P: 0.74406105
• 摩尔折射率: 87.2684 cm^3
• 极化性: 33.598217 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.79
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3