3-{2-oxo-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 450534
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C(=O)CN3C(=O)OCC3)C[C@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C(=O)c1nccnc1)CN1CCOC1=O
• InChI: InChI=1S/C17H21N5O4/c23-15(11-20-5-6-26-17(20)25)22-9-12-1-2-13(22)10-21(8-12)16(24)14-7-18-3-4-19-14/h3-4,7,12-13H,1-2,5-6,8-11H2/t12-,13+/m0/s1
• InChIKey: JUMJSHMXOSYVKN-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-oxo-2-[(1S,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-oxo-2-[(1S*,5R*)-3-(2-pyrazinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 18.33867
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5679975
• LogD (pH = 7.4): -1.5679972
• Log P: -1.5679972
• 摩尔折射率: 89.7415 cm^3
• 极化性: 34.548286 Å^3
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.32
• LOG S: -2.0
• 极化表面积: 95.94 Å^2
• 可自由旋转的化学键: 3