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

• ChemBase编号: 553972
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(c1c(c(ncn1)C)C)CC2)C
• Canonical SMILES: O=C1N(C)CC2(CC1c1ccccc1)CCN(CC2)c1ncnc(c1C)C
• InChI: InChI=1S/C22H28N4O/c1-16-17(2)23-15-24-20(16)26-11-9-22(10-12-26)13-19(21(27)25(3)14-22)18-7-5-4-6-8-18/h4-8,15,19H,9-14H2,1-3H3
• InChIKey: MEJHPSZOXJAMBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.482902
• LogD (pH = 7.4): 2.9473784
• Log P: 2.958362
• 摩尔折射率: 108.9287 cm^3
• 极化性: 40.962147 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -4.29
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2