9-ethyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one

• ChemBase编号: 721449
• 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)c(c(nc(n1)C)C)CC
• Canonical SMILES: CCN1CCC2(CCC1=O)CN(CCN2C)c1nc(C)nc(c1CC)C
• InChI: InChI=1S/C20H33N5O/c1-6-17-15(3)21-16(4)22-19(17)25-13-12-23(5)20(14-25)9-8-18(26)24(7-2)11-10-20/h6-14H2,1-5H3
• InChIKey: PCIKKHFUMGGWNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-ethyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• IUPAC传统名: 9-ethyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1-methyl-1,4,9-triazaspiro[5.6]dodecan-10-one
• 别名: 9-ethyl-4-(5-ethyl-2,6-dimethylpyrimidin-4-yl)-1-methyl-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): -1.3855404
• LogD (pH = 7.4): 1.2584755
• Log P: 2.115319
• 摩尔折射率: 106.732 cm^3
• 极化性: 40.18452 Å^3
• 极化表面积: 52.57 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: 4
• 质子供体: 0
• Log P: 2.55
• LOG S: -4.0
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 3