8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 791035
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cnc(nc1)N(C)C)CC2)C)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1C)CCN(CC2)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C16H24N6O2/c1-19(2)14-17-9-12(10-18-14)11-22-7-5-16(6-8-22)13(23)20(3)15(24)21(16)4/h9-10H,5-8,11H2,1-4H3
• InChIKey: OCVJBOKWXFNHPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4319096
• LogD (pH = 7.4): -0.70233834
• Log P: -0.16012242
• 摩尔折射率: 91.9819 cm^3
• 极化性: 34.302155 Å^3
• 极化表面积: 72.88 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: -0.2
• LOG S: -2.76
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 3