ethyl 5-{2,7-diazaspiro[4.5]decan-2-ylmethyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 351384
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: c1(c([nH]c(=O)[nH]1)CN1CC2(CC1)CNCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCC2(C1)CCCNC2
• InChI: InChI=1S/C15H24N4O3/c1-2-22-13(20)12-11(17-14(21)18-12)8-19-7-5-15(10-19)4-3-6-16-9-15/h16H,2-10H2,1H3,(H2,17,18,21)
• InChIKey: BEYVSFQWSDDPRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{2,7-diazaspiro[4.5]decan-2-ylmethyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{2,7-diazaspiro[4.5]decan-2-ylmethyl}-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-(2,7-diazaspiro[4.5]dec-2-ylmethyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.836483
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.6990845
• LogD (pH = 7.4): -2.4369528
• Log P: -1.082697
• 摩尔折射率: 83.7441 cm^3
• 极化性: 32.12704 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 2.48
• LOG S: -3.57
• 极化表面积: 90.22 Å^2
• 可自由旋转的化学键: 5