(1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 350817
• 分子式: C18H24N4O5
• 平均质量: 376.40696
• 单一同位素质量: 376.17466989
• SMILES: N1(C(=O)[C@@H]2CN(C(=O)CN3C(=O)OCC3)C[C@H]1CC2)Cc1c(onc1C)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2=O)Cc1c(C)noc1C)CN1CCOC1=O
• InChI: InChI=1S/C18H24N4O5/c1-11-15(12(2)27-19-11)9-22-14-4-3-13(17(22)24)7-21(8-14)16(23)10-20-5-6-26-18(20)25/h13-14H,3-10H2,1-2H3/t13-,14+/m0/s1
• InChIKey: YZCOHRAYAQHRNE-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-[(dimethyl-1,2-oxazol-4-yl)methyl]-3-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-[(3,5-dimethylisoxazol-4-yl)methyl]-3-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 18.365221
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8392001
• LogD (pH = 7.4): -0.83915794
• Log P: -0.8391574
• 摩尔折射率: 94.9546 cm^3
• 极化性: 36.08182 Å^3
• 极化表面积: 96.19 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: 6
• 质子供体: 0
• Log P: -0.37
• LOG S: -2.94
• 极化表面积: 96.19 Å^2
• 可自由旋转的化学键: 4