ethyl 5-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 374558
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(c([nH]c(=O)[nH]1)CN1CC2(CC1)CCN(CC2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCC2(C1)CCN(CC2)C
• InChI: InChI=1S/C16H26N4O3/c1-3-23-14(21)13-12(17-15(22)18-13)10-20-9-6-16(11-20)4-7-19(2)8-5-16/h3-11H2,1-2H3,(H2,17,18,22)
• InChIKey: HIVJXSSAPSIGSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-({8-methyl-2,8-diazaspiro[4.5]decan-2-yl}methyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-[(8-methyl-2,8-diazaspiro[4.5]dec-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.846647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.0555644
• LogD (pH = 7.4): -2.54228
• Log P: -0.8842001
• 摩尔折射率: 89.1928 cm^3
• 极化性: 33.96152 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 1.19
• LOG S: -2.57
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 5