ethyl 5-[(2S,4R,6S)-4-acetamido-6-(2-methylpropyl)oxan-2-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 590547
• 分子式: C17H27N3O5
• 平均质量: 353.41338
• 单一同位素质量: 353.19507098
• SMILES: c1(c([nH]c(=O)[nH]1)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C17H27N3O5/c1-5-24-16(22)15-14(19-17(23)20-15)13-8-11(18-10(4)21)7-12(25-13)6-9(2)3/h9,11-13H,5-8H2,1-4H3,(H,18,21)(H2,19,20,23)/t11-,12+,13+/m1/s1
• InChIKey: JWHKNJPQEHQALS-AGIUHOORSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(2S,4R,6S)-4-acetamido-6-(2-methylpropyl)oxan-2-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-[(2S,4R,6S)-4-acetamido-6-(2-methylpropyl)oxan-2-yl]-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-[(2S*,4R*,6S*)-4-(acetylamino)-6-isobutyltetrahydro-2H-pyran-2-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.47297
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5541253
• LogD (pH = 7.4): 0.5220609
• Log P: 0.55455256
• 摩尔折射率: 91.8698 cm^3
• 极化性: 35.448193 Å^3
• 极化表面积: 105.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.48
• 极化表面积: 113.28 Å^2
• 可自由旋转的化学键: 7