9-ethyl-1-methyl-4-(2-methyl-5-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 435938
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CC)nc(ncc1CCC)C
• Canonical SMILES: CCCc1cnc(nc1N1CCN(C2(C1)CCC(=O)N(CC2)CC)C)C
• InChI: InChI=1S/C20H33N5O/c1-5-7-17-14-21-16(3)22-19(17)25-13-12-23(4)20(15-25)9-8-18(26)24(6-2)11-10-20/h14H,5-13,15H2,1-4H3
• InChIKey: SRCQOFBASKWOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-1-methyl-4-(2-methyl-5-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-1-methyl-4-(2-methyl-5-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-1-methyl-4-(2-methyl-5-propylpyrimidin-4-yl)-1,4,9-triazaspiro[5.6]dodecan-10-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6339418
• LogD (pH = 7.4): 1.5299894
• Log P: 2.3348303
• 摩尔折射率: 106.7415 cm^3
• 极化性: 40.2623 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.07
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4