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

• ChemBase编号: 698098
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1(C(=O)CN2C(=O)OCC2)[C@H]2CN(c3ncccn3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1ncccn1)CN1CCOC1=O
• InChI: InChI=1S/C16H21N5O3/c22-14(11-19-6-7-24-16(19)23)21-9-12-2-3-13(21)10-20(8-12)15-17-4-1-5-18-15/h1,4-5,12-13H,2-3,6-11H2/t12-,13+/m0/s1
• InChIKey: BPGYVZRAWOQQCQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-oxo-2-[(1S,5R)-3-(pyrimidin-2-yl)-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-(pyrimidin-2-yl)-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-pyrimidinyl)-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): 0.044670228
• LogD (pH = 7.4): 0.04679723
• Log P: 0.04682442
• 摩尔折射率: 86.5944 cm^3
• 极化性: 32.792053 Å^3
• 极化表面积: 78.87 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: 0.88
• LOG S: -2.37
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3