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

• ChemBase编号: 396665
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(Oc2ncccn2)cc1)C)C(C)C
• Canonical SMILES: CC(N1C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(cc1)Oc1ncccn1)C)C
• InChI: InChI=1S/C22H27N5O3/c1-16(2)27-19(28)22(25(3)21(27)29)9-13-26(14-10-22)15-17-5-7-18(8-6-17)30-20-23-11-4-12-24-20/h4-8,11-12,16H,9-10,13-15H2,1-3H3
• InChIKey: LYOYJOLWLQJWLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(propan-2-yl)-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-isopropyl-1-methyl-8-{[4-(pyrimidin-2-yloxy)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-isopropyl-1-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): -0.8115407
• LogD (pH = 7.4): 0.9500286
• Log P: 2.005504
• 摩尔折射率: 112.9615 cm^3
• 极化性: 43.468456 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: 1.31
• LOG S: -2.87
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 4