ethyl 5-{[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 606445
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: c1(c([nH]c(=O)[nH]1)CN1[C@H]2CC(=O)N(C[C@@H]1CC2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1CN1[C@H]2CC[C@@H]1CC(=O)N(C2)C
• InChI: InChI=1S/C15H22N4O4/c1-3-23-14(21)13-11(16-15(22)17-13)8-19-9-4-5-10(19)7-18(2)12(20)6-9/h9-10H,3-8H2,1-2H3,(H2,16,17,22)/t9-,10+/m1/s1
• InChIKey: VGNSWQOQGLEELQ-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 5-{[(1S,6R)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]nonan-9-yl]methyl}-2-oxo-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-{[(1S*,6R*)-3-methyl-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.858265
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0785637
• LogD (pH = 7.4): -0.6380555
• Log P: -0.542648
• 摩尔折射率: 83.5692 cm^3
• 极化性: 31.87336 Å^3
• 极化表面积: 90.98 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: 1.74
• LOG S: -3.04
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 5