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

• ChemBase编号: 400148
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(N2CC3(N(CC2)C)CCN(C(=O)CC3)CCOC)nc(ncc1CC)C
• Canonical SMILES: COCCN1CCC2(CCC1=O)CN(CCN2C)c1nc(C)ncc1CC
• InChI: InChI=1S/C20H33N5O2/c1-5-17-14-21-16(2)22-19(17)25-11-10-23(3)20(15-25)7-6-18(26)24(9-8-20)12-13-27-4/h14H,5-13,15H2,1-4H3
• InChIKey: XRJOPZBDBFROIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.5266765
• LogD (pH = 7.4): 0.63970286
• Log P: 1.4457412
• 摩尔折射率: 108.4354 cm^3
• 极化性: 40.963116 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.28
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5