1-{2-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 654774
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CN3C(=O)NC(=O)C3)C[C@H]1CC2)Cc1ccccc1
• Canonical SMILES: O=C1CN(C(=O)N1)CC(=O)N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1ccccc1
• InChI: InChI=1S/C19H22N4O4/c24-16-11-22(19(27)20-16)12-17(25)21-9-14-6-7-15(10-21)23(18(14)26)8-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,20,24,27)/t14-,15+/m0/s1
• InChIKey: QYASINPJQUDNAI-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{2-[(1S,5R)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 1-{2-[(1S*,5R*)-6-benzyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-2-oxoethyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.62604153
• LogD (pH = 7.4): -0.6286013
• Log P: -0.6260087
• 摩尔折射率: 95.8003 cm^3
• 极化性: 36.992897 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -3.13
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 4