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

• ChemBase编号: 323744
• 分子式: C23H29N5O3
• 平均质量: 423.50806
• 单一同位素质量: 423.22703981
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(Oc2ncccn2)cc1)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)Oc1ncccn1)C)C
• InChI: InChI=1S/C23H29N5O3/c1-17(2)15-28-22(30)26(3)20(29)23(28)9-13-27(14-10-23)16-18-5-7-19(8-6-18)31-21-24-11-4-12-25-21/h4-8,11-12,17H,9-10,13-16H2,1-3H3
• InChIKey: LPEWFJUFFRGPEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-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): -0.30767378
• LogD (pH = 7.4): 1.4582417
• Log P: 2.476424
• 摩尔折射率: 117.5383 cm^3
• 极化性: 45.3066 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.8
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5