1-ethyl-3-methyl-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 485565
• 分子式: C21H25N5O3
• 平均质量: 395.4549
• 单一同位素质量: 395.19573969
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(Oc2ncccn2)cc1)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)Oc1ncccn1)C
• InChI: InChI=1S/C21H25N5O3/c1-3-26-20(28)24(2)18(27)21(26)9-13-25(14-10-21)15-16-5-7-17(8-6-16)29-19-22-11-4-12-23-19/h4-8,11-12H,3,9-10,13-15H2,1-2H3
• InChIKey: PEVWCXVSJIHLSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-methyl-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-methyl-8-[4-(2-pyrimidinyloxy)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1951692
• LogD (pH = 7.4): 0.5707462
• Log P: 1.5889288
• 摩尔折射率: 108.5427 cm^3
• 极化性: 41.630993 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.35
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4