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

• ChemBase编号: 476332
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: N1(C(=O)c2cnccc2)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)c1cccnc1)CN1CCOC1=O
• InChI: InChI=1S/C18H22N4O4/c23-16(12-20-6-7-26-18(20)25)22-10-13-3-4-15(22)11-21(9-13)17(24)14-2-1-5-19-8-14/h1-2,5,8,13,15H,3-4,6-7,9-12H2/t13-,15+/m0/s1
• InChIKey: BHFOVVXFKGCNAL-DZGCQCFKSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[(1S,5R)-3-(pyridine-3-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-(pyridine-3-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-(3-pyridinylcarbonyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.74111354
• LogD (pH = 7.4): -0.7362377
• Log P: -0.7361751
• 摩尔折射率: 92.2704 cm^3
• 极化性: 35.385185 Å^3
• 极化表面积: 83.05 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: 5
• 质子供体: 0
• Log P: -0.92
• LOG S: -2.34
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 3