ethyl 5-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 394953
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: c1(c([nH]c(=O)[nH]1)CN1CCC2(N(CCN(C2)C)C)CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1CCC2(CC1)CN(C)CCN2C
• InChI: InChI=1S/C17H29N5O3/c1-4-25-15(23)14-13(18-16(24)19-14)11-22-7-5-17(6-8-22)12-20(2)9-10-21(17)3/h4-12H2,1-3H3,(H2,18,19,24)
• InChIKey: SSBDNZHBCBGETG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-({1,4-dimethyl-1,4,9-triazaspiro[5.5]undecan-9-yl}methyl)-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-[(1,4-dimethyl-1,4,9-triazaspiro[5.5]undec-9-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.736563
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.1960907
• LogD (pH = 7.4): -2.4014506
• Log P: -1.1544394
• 摩尔折射率: 97.648 cm^3
• 极化性: 37.326305 Å^3
• 极化表面积: 77.15 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: 6
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.44
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5